2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C28H30F4N4O3S — CID 58873319

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C28H30F4N4O3S/c1-18(21-8-10-24(23(29)16-21)35-40(2,38)39)27(37)33-17-22-9-11-25(28(30,31)32)34-26(22)36-14-12-20(13-15-36)19-6-4-3-5-7-19/h3-11,16,18,20,35H,12-15,17H2,1-2H3,(H,33,37)
InChIKeyNMDOCVFQUCJPCA-UHFFFAOYSA-N
MW578.63 g/mol
LogP5.41
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873319) has the molecular formula C28H30F4N4O3S and a molecular weight of 578.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873319
Molecular FormulaC28H30F4N4O3S
Molecular Weight578.63 g/mol
Exact Mass578.20
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C28H30F4N4O3S/c1-18(21-8-10-24(23(29)16-21)35-40(2,38)39)27(37)33-17-22-9-11-25(28(30,31)32)34-26(22)36-14-12-20(13-15-36)19-6-4-3-5-7-19/h3-11,16,18,20,35H,12-15,17H2,1-2H3,(H,33,37)
InChIKeyNMDOCVFQUCJPCA-UHFFFAOYSA-N
XLogP5.41
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-[4-[(sulfamoylamino)methyl]phenyl]urea
CID 71506872
N-(2-Fluoro-4-(3-((2-m-tolyl-6-(trifluoromethyl)pyridin-3-yl)methyl)ureido)benzyl)methanesulfonamide
CID 71539690
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223604
N-[[2-(dipropylamino)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223608
N-[[2-(4-benzylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16223644
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-fluorophenyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16223803
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-pentyl-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224036
2-[4-(methanesulfonamido)-3-methylphenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16224446
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[2-(4-methylphenyl)ethyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225031
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpentyl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225032
N-[[2-(azepan-1-yl)-6-tert-butyl-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 16225243
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(E)-pent-1-enyl]-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 16225448

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873319) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CCC(c2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is NMDOCVFQUCJPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O3S/c1-18(21-8-10-24(23(29)16-21)35-40(2,38)39)27(37)33-17-22-9-11-25(28(30,31)32)34-26(22)36-14-12-20(13-15-36)19-6-4-3-5-7-19/h3-11,16,18,20,35H,12-15,17H2,1-2H3,(H,33,37).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 578.63 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).