N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide

C25H31F4N3O3S — CID 147465919

IUPACN-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC1CC(C)CN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C25H31F4N3O3S/c1-15-11-16(2)14-32(13-15)24-18(7-10-23(30-24)25(27,28)29)6-9-22(33)17(3)19-5-8-21(20(26)12-19)31-36(4,34)35/h5,7-8,10,12,15-17,31H,6,9,11,13-14H2,1-4H3
InChIKeyFAUVYCRELNHKGC-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.40
Rot. Bonds8

About N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide

N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide (PubChem CID 147465919) has the molecular formula C25H31F4N3O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
PubChem CID147465919
Molecular FormulaC25H31F4N3O3S
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC NameN-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
SMILESCC1CC(C)CN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1
InChIInChI=1S/C25H31F4N3O3S/c1-15-11-16(2)14-32(13-15)24-18(7-10-23(30-24)25(27,28)29)6-9-22(33)17(3)19-5-8-21(20(26)12-19)31-36(4,34)35/h5,7-8,10,12,15-17,31H,6,9,11,13-14H2,1-4H3
InChIKeyFAUVYCRELNHKGC-UHFFFAOYSA-N
XLogP5.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-fluoro-4-(sulfamoylamino)phenyl]-3-oxopentyl]-2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridine
CID 160947970
N-[4-[5-[2-(azepan-1-yl)-6-[chloro(difluoro)methyl]-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide
CID 161062741
2-[2-fluoro-4-[5-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]phenyl]ethanesulfonamide
CID 158609843
N-[2-fluoro-4-[5-[2-(4-methoxypiperidin-1-yl)-6-methyl-3-pyridinyl]-3-oxopentan-2-yl]phenyl]methanesulfonamide
CID 161021654
4-[4-(aminomethyl)-3-fluorophenyl]-1-[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]pentan-3-one
CID 158609842
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[6-(trifluoromethyl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-pyridinyl]methyl]propanamide
CID 58873411
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-(3-phenylpropanoylamino)piperidin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89437553
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide (CID 147465919) is N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide is CC1CC(C)CN(c2nc(C(F)(F)F)ccc2CCC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1.
What is the InChIKey of N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
The InChIKey is FAUVYCRELNHKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O3S/c1-15-11-16(2)14-32(13-15)24-18(7-10-23(30-24)25(27,28)29)6-9-22(33)17(3)19-5-8-21(20(26)12-19)31-36(4,34)35/h5,7-8,10,12,15-17,31H,6,9,11,13-14H2,1-4H3.
What are the key properties of N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide?
N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide has a molecular weight of 529.60 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-oxopentan-2-yl]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 147465919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).