5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide

C21H19ClF6N2O2S — CID 169124115

IUPAC5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide
SMILESCS(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCCC(F)(F)CC2)ccc1F
InChIInChI=1S/C21H19ClF6N2O2S/c1-33(32)18-9-12(3-4-16(18)23)29-19(31)13-10-15(22)14(21(26,27)28)11-17(13)30-7-2-5-20(24,25)6-8-30/h3-4,9-11H,2,5-8H2,1H3,(H,29,31)
InChIKeyZVKZIMXRLUTPAA-UHFFFAOYSA-N
MW512.90 g/mol
LogP6.11
Rot. Bonds4

About 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide

5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide (PubChem CID 169124115) has the molecular formula C21H19ClF6N2O2S and a molecular weight of 512.90 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide
PubChem CID169124115
Molecular FormulaC21H19ClF6N2O2S
Molecular Weight512.90 g/mol
Exact Mass512.08
IUPAC Name5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide
SMILESCS(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCCC(F)(F)CC2)ccc1F
InChIInChI=1S/C21H19ClF6N2O2S/c1-33(32)18-9-12(3-4-16(18)23)29-19(31)13-10-15(22)14(21(26,27)28)11-17(13)30-7-2-5-20(24,25)6-8-30/h3-4,9-11H,2,5-8H2,1H3,(H,29,31)
InChIKeyZVKZIMXRLUTPAA-UHFFFAOYSA-N
XLogP6.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[3-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124950
5-chloro-N-[4-fluoro-3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]benzamide
CID 169123979
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 177101549
2,4-dichloro-5-fluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)benzamide
CID 52701753
N-[3-[azanylidyne(oxo)-λ6-sulfanyl]phenyl]-3-chloro-5-(4,4-difluoroazepan-1-yl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 176693953
N-[3-(4-chlorophenyl)sulfinamoyl-4-fluorophenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 156859626
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66504126
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
N-(3-chloro-4-fluorophenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9208214
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
6-(4,4-difluoroazepan-1-yl)-2,2-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-1,4-benzoxazine-7-carboxamide
CID 176694578
(1R)-6-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-1-(trifluoromethyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 167111753

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide (CID 169124115) is 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide is CS(=O)c1cc(NC(=O)c2cc(Cl)c(C(F)(F)F)cc2N2CCCC(F)(F)CC2)ccc1F.
What is the InChIKey of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide?
The InChIKey is ZVKZIMXRLUTPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF6N2O2S/c1-33(32)18-9-12(3-4-16(18)23)29-19(31)13-10-15(22)14(21(26,27)28)11-17(13)30-7-2-5-20(24,25)6-8-30/h3-4,9-11H,2,5-8H2,1H3,(H,29,31).
What are the key properties of 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide?
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide has a molecular weight of 512.90 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(4-fluoro-3-methylsulfinylphenyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 169124115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).