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Aprepitant Impurity N

CAT: 1299-RM-A161814-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161814-02Size:25 mg
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CAS Number
1242175-40-1
Synonyms
3- (((2S,3S) -2- ((S) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-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- (((2S,3S) -2- ((S) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholino) methyl) -1H-1,2,4-triazol-5 (4H) -one

Chemical Information

5-(((2S,3S)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
CAS Number1242175-40-1
PubChem CID135934937
IUPAC Name3-[[(2S,3S)-2-[(1S)-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-/m0/s1
InChIKey
ATALOFNDEOCMKK-OUWQEXSBSA-N
Chemical Structure
2D Structure
2D structure of 5-(((2S,3S)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one
CAS: 1242175-40-1
CID: 135934937
Formula: C23H21F7N4O3
MW: 534.4
Interactive 3D Structure
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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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