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Aprepitant Impurity 68

CAT: 1299-RM-A161868-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A161868-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1651828-04-4
Synonyms
(2R) -4-benzyl-2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholin-3-ol
Molecular Formula
C27H24F7NO3
Molecular Weight
543.47
Target Alternative Name
Aprepitant
Product Name Synonym
(2R) -4-benzyl-2- ((R) -1- (3,5-bis (trifluoromethyl) phenyl) ethoxy) -3- (4-fluorophenyl) morpholin-3-ol

Chemical Information

(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-3-ol
CAS Number1651828-04-4
PubChem CID163989070
IUPAC Name(2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-3-ol
Molecular FormulaC27H24F7NO3
Molecular Weight543.5
XLogP5.9
Topological Polar Surface Area41.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity730
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2C(N(CCO2)CC3=CC=CC=C3)(C4=CC=C(C=C4)F)O
InChI
InChI=1S/C27H24F7NO3/c1-17(19-13-21(26(29,30)31)15-22(14-19)27(32,33)34)38-24-25(36,20-7-9-23(28)10-8-20)35(11-12-37-24)16-18-5-3-2-4-6-18/h2-10,13-15,17,24,36H,11-12,16H2,1H3/t17-,24-,25?/m1/s1
InChIKey
TYYTVELVKIRSMP-YKUJNDBESA-N
Chemical Structure
2D Structure
2D structure of (2R)-4-benzyl-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-3-ol
CAS: 1651828-04-4
CID: 163989070
Formula: C27H24F7NO3
MW: 543.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight543.5
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass543.16444076
Monoisotopic Mass543.16444076
Topological Polar Surface Area41.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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