chempirical

Netupitant

C30H32F6N4OCAS 290297-26-6578.60 g/mol

Open in Covalent MOL file
NNNNOFFFFFF
Alkyl halideAmideTertiary amine

Properties

Molecular formula
C30H32F6N4O
Molar mass
578.60 g/mol
Exact mass
578.2480 Da
Melting point
156.2–160 °C
logP
6.79Crippen estimate
Polar surface area
39.7 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Identifiers

CAS number
290297-26-6
SMILES
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
WAXQNWCZJDTGBU-UHFFFAOYSA-N
InChI
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Benzeneacetamide, N,α,α-trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)-
  • N,α,α-Trimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]-3,5-bis(trifluoromethyl)benzeneacetamide
  • Ro 67-31898/000
  • 2-[3,5-Bis(trifluoromethyl)phenyl]-N-[6-(4-methylpiperazin-1-yl)-4-o-tolylpyridin-3-yl]-N-methylisobutyramide
  • 2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide

Work with Netupitant

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(2-Methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide342417-01-048 % similar Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1)1034975-62-631 % similar Trifluoperazine hydrochloride440-17-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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