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(2S,3S,1’R)-Aprepitant

CAT: 0572-TRC-A729770-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A729770-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
172822-28-5
Hazard Statement
No Data Available
Smiles
C[C@@H](O[C@@H]1OCCN(CC2=NNC(=O)N2)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
Molecular Formula
C23 H21 F7 N4 O3
Molecular Weight
534.427
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
Additionnal Information
IUPAC name: 3-[[(2S,3S)-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
Shipping Conditions
Room Temperature

Chemical Information

5-(((2S,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
CAS Number172822-28-5
PubChem CID135506334
IUPAC Name3-[[(2S,3S)-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-CFGAKRJMSA-N
Chemical Structure
2D Structure
2D structure of 5-(((2S,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
CAS: 172822-28-5
CID: 135506334
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
421992(2S,3S,1’R) -Aprepitant
AR-A02336-01(1R,2S,3S) -Aprepitant
AR-A02338-01(1S,2S,3S) -Aprepitant
421935-01(2S,3R,1’R) -Aprepitant
AR-A02396-01Aprepitant M2 Metabolite (1R, 2S, 3S) -Isomer
AR-A02395-01Aprepitant M2 Metabolite (1S, 2S, 3S) -Isomer
AR-A04680-01Aprepitant M2 Metabolite (1S, 2S, 3S) -Isomer HCl
259674-01(R, R, R) -Aprepitant
AR-A02337-01(1S,2R,3S) -Aprepitant
KXB50297(1R,2S,3R) -Aprepitant

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