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Netupitant Impurity D

CAT: 1299-RM-N202104-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N202104-02Size:25 mg
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CAS Number
3017145-54-6
Synonyms
2- (3,5-bis (trifluoromethyl) phenyl) -2-methyl-N- (6- (4-methylpiperazin-1-yl) -4- (o-tolyl) pyridin-3-yl) propanamide
Molecular Formula
C29H30F6N4O
Molecular Weight
564.57
Target Alternative Name
Netupitant
Product Name Synonym
2- (3,5-bis (trifluoromethyl) phenyl) -2-methyl-N- (6- (4-methylpiperazin-1-yl) -4- (o-tolyl) pyridin-3-yl) propanamide

Chemical Information

2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide
CAS Number3017145-54-6
PubChem CID148270000
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]propanamide
Molecular FormulaC29H30F6N4O
Molecular Weight564.6
XLogP6.6
Topological Polar Surface Area48.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity834
SMILES
CC1=CC=CC=C1C2=CC(=NC=C2NC(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
InChI
InChI=1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-38(4)10-12-39)36-17-24(23)37-26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3,(H,37,40)
InChIKey
KTIFYUMOWMTUHR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,5-bis(trifluoromethyl)phenyl)-2-methyl-N-(6-(4-methylpiperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide
CAS: 3017145-54-6
CID: 148270000
Formula: C29H30F6N4O
MW: 564.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.6
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass564.23238057
Monoisotopic Mass564.23238057
Topological Polar Surface Area48.5 Ų
Heavy Atom Count40
Formal Charge0
Complexity834
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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