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(R, R, R) -Aprepitant

CAT: 0926-FA17961-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FA17961-01Size:10 mg
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CAS Number
1148113-53-4
Synonyms
5-[[ (2R,3R) -2-[ (1R) -1-[3,5-Bis (trifluoromethyl) phenyl]ethoxy]-3- (4-fluorophenyl) -4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol- 3-one;5-[[ (2R,3R) -2-[ (1R) -1-[3,5-Bis (trifluoromethyl) phenyl]ethoxy]-3- (4-fluorophenyl) -4-morpholinyl]methyl]-1,2-dihyd
MDL Number
MFCD23704633
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
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.43 g/mol
Controlled
No

Chemical Information

(R,R,R)-Aprepitant
CAS Number1148113-53-4
PubChem CID135925275
IUPAC Name3-[[(2R,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-TVNIXMEMSA-N
Chemical Structure
2D Structure
2D structure of (R,R,R)-Aprepitant
CAS: 1148113-53-4
CID: 135925275
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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HY-10052-01Aprepitant

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