N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

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

N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873427) has the molecular formula C22H24F4N4O3S and a molecular weight of 500.52 g/mol. Its IUPAC name is N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name	N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID	58873427
Molecular Formula	C22H24F4N4O3S
Molecular Weight	500.52 g/mol
Exact Mass	500.15
IUPAC Name	N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILES	CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=CCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C22H24F4N4O3S/c1-14(15-6-8-18(17(23)12-15)29-34(2,32)33)21(31)27-13-16-7-9-19(22(24,25)26)28-20(16)30-10-4-3-5-11-30/h3-4,6-9,12,14,29H,5,10-11,13H2,1-2H3,(H,27,31)
InChIKey	AFILAHNKNNQJNN-UHFFFAOYSA-N
XLogP	3.80
TPSA	91.40 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The IUPAC name of N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873427) is N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

What is the SMILES notation for N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The canonical SMILES for N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1N1CC=CCC1)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

The InChIKey is AFILAHNKNNQJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N4O3S/c1-14(15-6-8-18(17(23)12-15)29-34(2,32)33)21(31)27-13-16-7-9-19(22(24,25)26)28-20(16)30-10-4-3-5-11-30/h3-4,6-9,12,14,29H,5,10-11,13H2,1-2H3,(H,27,31).

What are the key properties of N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?

N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 500.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).