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Netupitant Impurity A

CAT: 1299-RM-N202101-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N202101-04Size:100 mg
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CAS Number
910808-12-7
Synonyms
2- (3,5-bis (trifluoromethyl) phenyl) -N- (4- (2- (hydroxymethyl) phenyl) -6- (4-methylpiperazin-1-yl) pyridin-3-yl) -N,2-dimethylpropanamide
Molecular Formula
C30H32F6N4O2
Molecular Weight
594.59
Target Alternative Name
Netupitant
Product Name Synonym
2- (3,5-bis (trifluoromethyl) phenyl) -N- (4- (2- (hydroxymethyl) phenyl) -6- (4-methylpiperazin-1-yl) pyridin-3-yl) -N,2-dimethylpropanamide

Chemical Information

Monohydroxy Netupitant
CAS Number910808-12-7
PubChem CID11657239
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[2-(hydroxymethyl)phenyl]-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide
Molecular FormulaC30H32F6N4O2
Molecular Weight594.6
XLogP5.5
Topological Polar Surface Area59.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity885
SMILES
CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C2C3=CC=CC=C3CO)N4CCN(CC4)C
InChI
InChI=1S/C30H32F6N4O2/c1-28(2,20-13-21(29(31,32)33)15-22(14-20)30(34,35)36)27(42)39(4)25-17-37-26(40-11-9-38(3)10-12-40)16-24(25)23-8-6-5-7-19(23)18-41/h5-8,13-17,41H,9-12,18H2,1-4H3
InChIKey
CUGOZHKFGSQBGD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Monohydroxy Netupitant
CAS: 910808-12-7
CID: 11657239
Formula: C30H32F6N4O2
MW: 594.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.6
XLogP35.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass594.24294525
Monoisotopic Mass594.24294525
Topological Polar Surface Area59.9 Ų
Heavy Atom Count42
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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