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Aprepitant Impurity 63

CAT: 1299-RM-A161863-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161863-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
172676-88-9
Synonyms
3- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (3-fluorophenyl) morpholino) methyl) -1H-1,2,4-triazol-5 (4H) -one
Molecular Formula
C23H21F7N4O3
Molecular Weight
534.43
Target Alternative Name
Aprepitant
Product Name Synonym
3- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (3-fluorophenyl) morpholino) methyl) -1H-1,2,4-triazol-5 (4H) -one

Chemical Information

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CAS Number172676-88-9
PubChem CID177829755
IUPAC Name3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-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
Complexity818
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(=CC=C4)F
InChI
InChI=1S/C23H21F7N4O3/c1-12(14-7-15(22(25,26)27)10-16(8-14)23(28,29)30)37-20-19(13-3-2-4-17(24)9-13)34(5-6-36-20)11-18-31-21(35)33-32-18/h2-4,7-10,12,19-20H,5-6,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChIKey
GRCFYGOANZNNRX-OITMNORJSA-N
Chemical Structure
2D Structure
2D structure of 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CAS: 172676-88-9
CID: 177829755
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
Complexity818
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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