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(1R,2S,3R) -Aprepitant

CAT: 0804-HY-172514Size: 1 EachDry Ice: NoHazardous: No
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Description
(1R,2S,3R) -Aprepitant (Compound ent-4) is a competitive human neurokinin-1 (NK-1) receptor antagonist. (1R,2S,3R) -Aprepitant is promising for research of cancers and postoperative nausea and vomiting[1].
CAS Number
1185502-97-9
UNSPSC
12352005
Target
Neurokinin Receptor
Related Pathways
GPCR/G Protein; Neuronal Signaling
Field of Research
Cancer
Smiles
C[C@H](C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)O[C@H](OCC2)[C@@H](C3=CC=C(C=C3)F)N2CC4=NNC(N4)=O
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.43
References & Citations
[1]Kulangiappar K, et al. Synthetic communications: an international journal for rapid communication of synthetic organic chemistry[J]. Synthetic Communications, 2014, 1 (44) : 2494-2502.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one

5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one is a member of morpholines.

CAS Number1185502-97-9
PubChem CID135554441
IUPAC Name3-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular FormulaC23H21F7N4O3
Molecular Weight534.4
XLogP4.2
Topological Polar Surface Area75.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity810
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2[C@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19-,20+/m1/s1
InChIKey
ATALOFNDEOCMKK-BYYRLHKVSA-N
Chemical Structure
2D Structure
2D structure of 5-[[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-1,2,4-triazol-3-one
CAS: 1185502-97-9
CID: 135554441
Formula: C23H21F7N4O3
MW: 534.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight534.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass534.15018768
Monoisotopic Mass534.15018768
Topological Polar Surface Area75.2 Ų
Heavy Atom Count37
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-A02331-01(1R,2S,3R) -Aprepitant
AR-A02333-01(1R,2R,3R) -Aprepitant
AR-A02345-01(1S,2S,3R) -Aprepitant
AR-A02336-01(1R,2S,3S) -Aprepitant
TRC-A729775-250MG(2S,3R,1’R)-Aprepitant
421935-01(2S,3R,1’R) -Aprepitant
CS-EO-03325Aprepitant M2 Metabolite (1R, 2R, 3R) -Isomer
CS-EO-03326Aprepitant M2 Metabolite (1R, 2S, 3S) -Isomer
CS-O-64512Aprepitant M2 Metabolite (1S, 2S, 3R) -Isomer HCl
AR-A02330-01(1S,2R,3R) -Aprepitant

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