3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine

C23H28F4N4O3S — CID 160947970

IUPAC3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(NS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H28F4N4O3S/c1-14-9-11-31(12-10-14)22-16(5-8-21(29-22)23(25,26)27)4-7-20(32)15(2)17-3-6-19(18(24)13-17)30-35(28,33)34/h3,5-6,8,13-15,30H,4,7,9-12H2,1-2H3,(H2,28,33,34)
InChIKeySVJGWDGMEFWRSM-UHFFFAOYSA-N
MW516.56 g/mol
LogP4.40
Rot. Bonds8

About 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine

3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine (PubChem CID 160947970) has the molecular formula C23H28F4N4O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
PubChem CID160947970
Molecular FormulaC23H28F4N4O3S
Molecular Weight516.56 g/mol
Exact Mass516.18
IUPAC Name3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(NS(N)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H28F4N4O3S/c1-14-9-11-31(12-10-14)22-16(5-8-21(29-22)23(25,26)27)4-7-20(32)15(2)17-3-6-19(18(24)13-17)30-35(28,33)34/h3,5-6,8,13-15,30H,4,7,9-12H2,1-2H3,(H2,28,33,34)
InChIKeySVJGWDGMEFWRSM-UHFFFAOYSA-N
XLogP4.40
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
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
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
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-[4-(trifluoromethyl)phenyl]acetamide
CID 25104700
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-[3-(trifluoromethyl)phenyl]acetamide
CID 25102897
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide
CID 25104589
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89437553

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine (CID 160947970) is 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine is CC1CCN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(NS(N)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine?
The InChIKey is SVJGWDGMEFWRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4N4O3S/c1-14-9-11-31(12-10-14)22-16(5-8-21(29-22)23(25,26)27)4-7-20(32)15(2)17-3-6-19(18(24)13-17)30-35(28,33)34/h3,5-6,8,13-15,30H,4,7,9-12H2,1-2H3,(H2,28,33,34).
What are the key properties of 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine?
3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine has a molecular weight of 516.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 160947970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).