2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C20H21F5N4O2S — CID 169124186

IUPAC2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC(F)(F)CC3)ncc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H21F5N4O2S/c1-12-15(20(23,24)25)11-27-17(29-8-6-19(21,22)7-9-29)16(12)18(30)28-13-4-3-5-14(10-13)32(2,26)31/h3-5,10-11,26H,6-9H2,1-2H3,(H,28,30)
InChIKeyZKIXDYFYTOANAK-UHFFFAOYSA-N
MW476.47 g/mol
LogP4.93
Rot. Bonds4

About 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169124186) has the molecular formula C20H21F5N4O2S and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID169124186
Molecular FormulaC20H21F5N4O2S
Molecular Weight476.47 g/mol
Exact Mass476.13
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC(F)(F)CC3)ncc(C(F)(F)F)c2C)c1
InChIInChI=1S/C20H21F5N4O2S/c1-12-15(20(23,24)25)11-27-17(29-8-6-19(21,22)7-9-29)16(12)18(30)28-13-4-3-5-14(10-13)32(2,26)31/h3-5,10-11,26H,6-9H2,1-2H3,(H,28,30)
InChIKeyZKIXDYFYTOANAK-UHFFFAOYSA-N
XLogP4.93
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
2-(4,4-difluoroazepan-1-yl)-5-(3-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124168
5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169124279
2-(4,4-difluoroazepan-1-yl)-5-[3-(dimethylamino)prop-1-ynyl]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
CID 169125019
3-(6-azaspiro[2.5]octan-6-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;methane
CID 169124795
3-chloro-5-(4,4-difluoroazepan-1-yl)-N-[3-(methylsulfonimidoyl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 169124694
4-(4,4-difluoroazepan-1-yl)-6-methyl-N-[3-(methylsulfonimidoyl)phenyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 169124695
[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
CID 169123878
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176694485
tert-butyl N-[[3-[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124887

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 169124186) is 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCC(F)(F)CC3)ncc(C(F)(F)F)c2C)c1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ZKIXDYFYTOANAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O2S/c1-12-15(20(23,24)25)11-27-17(29-8-6-19(21,22)7-9-29)16(12)18(30)28-13-4-3-5-14(10-13)32(2,26)31/h3-5,10-11,26H,6-9H2,1-2H3,(H,28,30).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 476.47 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169124186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).