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Netupitant Impurity C

CAT: 1299-RM-N202103-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N202103-01Size:10 mg
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CAS Number
910808-11-6
Synonyms
4- (5- (2- (3,5-bis (trifluoromethyl) phenyl) -N,2-dimethylpropanamido) -4- (o-tolyl) pyridin-2-yl) -1-methylpiperazine 1-oxide
Molecular Formula
C30H32F6N4O2
Molecular Weight
594.59
Target Alternative Name
Netupitant
Product Name Synonym
4- (5- (2- (3,5-bis (trifluoromethyl) phenyl) -N,2-dimethylpropanamido) -4- (o-tolyl) pyridin-2-yl) -1-methylpiperazine 1-oxide

Chemical Information

Netupitant N-Oxide
CAS Number910808-11-6
PubChem CID11848838
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-(2-methylphenyl)-3-pyridinyl]propanamide
Molecular FormulaC30H32F6N4O2
Molecular Weight594.6
XLogP6.2
Topological Polar Surface Area54.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity914
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)[O-]
InChI
InChI=1S/C30H32F6N4O2/c1-19-8-6-7-9-23(19)24-17-26(39-10-12-40(5,42)13-11-39)37-18-25(24)38(4)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
InChIKey
FKUOVQVMCOPBJS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Netupitant N-Oxide
CAS: 910808-11-6
CID: 11848838
Formula: C30H32F6N4O2
MW: 594.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.6
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass594.24294525
Monoisotopic Mass594.24294525
Topological Polar Surface Area54.5 Ų
Heavy Atom Count42
Formal Charge0
Complexity914
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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