2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide

C25H31F4N3O3S — CID 158609843

IUPAC2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CCS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H31F4N3O3S/c1-16-9-12-32(13-10-16)24-19(6-8-23(31-24)25(27,28)29)5-7-22(33)17(2)20-4-3-18(21(26)15-20)11-14-36(30,34)35/h3-4,6,8,15-17H,5,7,9-14H2,1-2H3,(H2,30,34,35)
InChIKeyRYLOVCGVPPSTAD-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.61
Rot. Bonds9

About 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide

2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide (PubChem CID 158609843) has the molecular formula C25H31F4N3O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
PubChem CID158609843
Molecular FormulaC25H31F4N3O3S
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC Name2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CCS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H31F4N3O3S/c1-16-9-12-32(13-10-16)24-19(6-8-23(31-24)25(27,28)29)5-7-22(33)17(2)20-4-3-18(21(26)15-20)11-14-36(30,34)35/h3-4,6,8,15-17H,5,7,9-14H2,1-2H3,(H2,30,34,35)
InChIKeyRYLOVCGVPPSTAD-UHFFFAOYSA-N
XLogP4.61
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 147465919
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
4-(3-fluorophenyl)-1-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]pentan-3-one
CID 58369296
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
4-[4-(aminomethyl)-3-methoxyphenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one;tert-butyl N-[[2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methyl]carbamate;2-methoxy-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]benzonitrile;4-[3-methoxy-4-(2-methylsulfonylethyl)phenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 159810448
4-(3-fluoro-2H-indazol-5-yl)-1-[6-methyl-2-(4-methylpiperidin-1-yl)-3-pyridinyl]pentan-3-one
CID 58541085
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
2-cyclobutyl-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
CID 25104001
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-phenylacetamide
CID 25103754
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 25104700

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide (CID 158609843) is 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide is CC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(CCS(N)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide?
The InChIKey is RYLOVCGVPPSTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O3S/c1-16-9-12-32(13-10-16)24-19(6-8-23(31-24)25(27,28)29)5-7-22(33)17(2)20-4-3-18(21(26)15-20)11-14-36(30,34)35/h3-4,6,8,15-17H,5,7,9-14H2,1-2H3,(H2,30,34,35).
What are the key properties of 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide?
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide has a molecular weight of 529.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 158609843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).