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Netupitant Impurity B

CAT: 1299-RM-N202102-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N202102-02Size:25 mg
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CAS Number
290296-72-9
Synonyms
2- (3,5-bis (trifluoromethyl) phenyl) -N,2-dimethyl-N- (6- (piperazin-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) -N,2-dimethyl-N- (6- (piperazin-1-yl) -4- (o-tolyl) pyridin-3-yl) propanamide

Chemical Information

N-Desmethyl Netupitant
CAS Number290296-72-9
PubChem CID9915918
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-yl-3-pyridinyl]propanamide
Molecular FormulaC29H30F6N4O
Molecular Weight564.6
XLogP6.3
Topological Polar Surface Area48.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity836
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)N4CCNCC4
InChI
InChI=1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-36-10-12-39)37-17-24(23)38(4)26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17,36H,9-12H2,1-4H3
InChIKey
SRVSDBHUBFLSFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-Desmethyl Netupitant
CAS: 290296-72-9
CID: 9915918
Formula: C29H30F6N4O
MW: 564.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.6
XLogP36.3
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
Complexity836
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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