4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide

C24H26F5N3O — CID 170211790

IUPAC4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)cc(C3CC3)c(C(F)(F)F)c2C)ccn1
InChIInChI=1S/C24H26F5N3O/c1-14-12-17(6-9-30-14)31-22(33)20-15(2)21(24(27,28)29)18(16-4-5-16)13-19(20)32-10-3-7-23(25,26)8-11-32/h6,9,12-13,16H,3-5,7-8,10-11H2,1-2H3,(H,30,31,33)
InChIKeyWUMFHXVDGOBMBA-UHFFFAOYSA-N
MW467.48 g/mol
LogP6.47
Rot. Bonds4

About 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide

4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide (PubChem CID 170211790) has the molecular formula C24H26F5N3O and a molecular weight of 467.48 g/mol. Its IUPAC name is 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide
PubChem CID170211790
Molecular FormulaC24H26F5N3O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)cc(C3CC3)c(C(F)(F)F)c2C)ccn1
InChIInChI=1S/C24H26F5N3O/c1-14-12-17(6-9-30-14)31-22(33)20-15(2)21(24(27,28)29)18(16-4-5-16)13-19(20)32-10-3-7-23(25,26)8-11-32/h6,9,12-13,16H,3-5,7-8,10-11H2,1-2H3,(H,30,31,33)
InChIKeyWUMFHXVDGOBMBA-UHFFFAOYSA-N
XLogP6.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyridine-3-carboxamide
CID 176693893
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
tert-butyl N-[N-[tert-butyl(dimethyl)silyl]-S-[4-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]-2-pyridinyl]sulfonimidoyl]carbamate
CID 169124231
2-(4,4-difluoroazepan-1-yl)-5-(3,3-difluoroazetidin-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169124720
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176694743
N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 176693953
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyclopropyl-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-iodobenzamide
CID 170179125

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide (CID 170211790) is 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2c(N3CCCC(F)(F)CC3)cc(C3CC3)c(C(F)(F)F)c2C)ccn1.
What is the InChIKey of 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide?
The InChIKey is WUMFHXVDGOBMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N3O/c1-14-12-17(6-9-30-14)31-22(33)20-15(2)21(24(27,28)29)18(16-4-5-16)13-19(20)32-10-3-7-23(25,26)8-11-32/h6,9,12-13,16H,3-5,7-8,10-11H2,1-2H3,(H,30,31,33).
What are the key properties of 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide?
4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide has a molecular weight of 467.48 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-(4,4-difluoroazepan-1-yl)-2-methyl-N-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 170211790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).