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

C29H32F4N4O3S — CID 71534546

IUPAC2-[3-fluoro-4-(methanesulfonamidomethyl)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(CNS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H32F4N4O3S/c1-19(22-8-9-23(25(30)16-22)18-35-41(2,39)40)28(38)34-17-24-10-11-26(29(31,32)33)36-27(24)37-14-12-21(13-15-37)20-6-4-3-5-7-20/h3-11,16,19,21,35H,12-15,17-18H2,1-2H3,(H,34,38)
InChIKeyFPHQTWZMAMZXGK-UHFFFAOYSA-N
MW592.66 g/mol
LogP5.09
Rot. Bonds9

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

2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 71534546) has the molecular formula C29H32F4N4O3S and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID71534546
Molecular FormulaC29H32F4N4O3S
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Name2-[3-fluoro-4-(methanesulfonamidomethyl)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(CNS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H32F4N4O3S/c1-19(22-8-9-23(25(30)16-22)18-35-41(2,39)40)28(38)34-17-24-10-11-26(29(31,32)33)36-27(24)37-14-12-21(13-15-37)20-6-4-3-5-7-20/h3-11,16,19,21,35H,12-15,17-18H2,1-2H3,(H,34,38)
InChIKeyFPHQTWZMAMZXGK-UHFFFAOYSA-N
XLogP5.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89454916
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-phenylacetamide
CID 25103754
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455194
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(piperidin-1-ylmethyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71534803
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-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanethioamide
CID 58873531
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455019
(2R)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455477
(2S)-N-[[2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]propanamide
CID 89455585
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-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 71534546) is 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamidomethyl)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(CNS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is FPHQTWZMAMZXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O3S/c1-19(22-8-9-23(25(30)16-22)18-35-41(2,39)40)28(38)34-17-24-10-11-26(29(31,32)33)36-27(24)37-14-12-21(13-15-37)20-6-4-3-5-7-20/h3-11,16,19,21,35H,12-15,17-18H2,1-2H3,(H,34,38).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 592.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-phenylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 71534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).