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

C24H27F4N3O3S — CID 118707584

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

(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 118707584) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 118707584
• Molecular Formula: C24H27F4N3O3S
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.17
• IUPAC Name: (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
• InChI: InChI=1S/C24H27F4N3O3S/c1-14-4-6-16(7-5-14)22-18(9-11-21(30-22)24(26,27)28)13-29-23(32)15(2)17-8-10-20(19(25)12-17)31-35(3,33)34/h6,8-12,14-15,31H,4-5,7,13H2,1-3H3,(H,29,32)/t14?,15-/m0/s1
• InChIKey: QSGHXDMUWYXAEN-LOACHALJSA-N
• XLogP: 5.23
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 118707584) is (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

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

The canonical SMILES for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC1CC=C(c2nc(C(F)(F)F)ccc2CNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.

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

The InChIKey is QSGHXDMUWYXAEN-LOACHALJSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-14-4-6-16(7-5-14)22-18(9-11-21(30-22)24(26,27)28)13-29-23(32)15(2)17-8-10-20(19(25)12-17)31-35(3,33)34/h6,8-12,14-15,31H,4-5,7,13H2,1-3H3,(H,29,32)/t14?,15-/m0/s1.

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

(2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 513.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylcyclohexen-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 118707584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).