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Aprepitant EP Impurity A

CAT: 1299-RM-A161855-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161855-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170729-76-7
Synonyms
3- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3-phenylmorpholino) methyl) -1H-1,2,4-triazol-5 (4H) -one
Molecular Formula
C23H22F6N4O3
Molecular Weight
516.44
Target Alternative Name
Aprepitant
Product Name Synonym
3- (((2R,3S) -2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3-phenylmorpholino) methyl) -1H-1,2,4-triazol-5 (4H) -one

Chemical Information

Defluoro Aprepitant
CAS Number170729-76-7
PubChem CID135547943
IUPAC Name3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
Molecular FormulaC23H22F6N4O3
Molecular Weight516.4
XLogP4.1
Topological Polar Surface Area75.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity780
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
InChI
InChI=1S/C23H22F6N4O3/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)36-20-19(14-5-3-2-4-6-14)33(7-8-35-20)12-18-30-21(34)32-31-18/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H2,30,31,32,34)/t13-,19+,20-/m1/s1
InChIKey
YOBMIXIISZAQGF-CAYVGHNUSA-N
Chemical Structure
2D Structure
2D structure of Defluoro Aprepitant
CAS: 170729-76-7
CID: 135547943
Formula: C23H22F6N4O3
MW: 516.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.4
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass516.15960955
Monoisotopic Mass516.15960955
Topological Polar Surface Area75.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity780
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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