N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide

C29H30F5N3O3S2 — CID 25103381

About N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide (PubChem CID 25103381) has the molecular formula C29H30F5N3O3S2 and a molecular weight of 627.70 g/mol. Its IUPAC name is N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide
• PubChem CID: 25103381
• Molecular Formula: C29H30F5N3O3S2
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.16
• IUPAC Name: N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide
• SMILES: CS(=O)(=O)Nc1ccc(C(Cc2ccccc2F)C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)cc1F
• InChI: InChI=1S/C29H30F5N3O3S2/c1-42(39,40)37-25-13-11-18(16-24(25)31)22(15-19-7-5-6-10-23(19)30)27(38)35-17-20-12-14-26(29(32,33)34)36-28(20)41-21-8-3-2-4-9-21/h5-7,10-14,16,21-22,37H,2-4,8-9,15,17H2,1H3,(H,35,38)
• InChIKey: NSVTUJUOPLATIQ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide (CID 25103381) is N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide.

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

The canonical SMILES for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide is CS(=O)(=O)Nc1ccc(C(Cc2ccccc2F)C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)cc1F.

What is the InChIKey of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide?

The InChIKey is NSVTUJUOPLATIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N3O3S2/c1-42(39,40)37-25-13-11-18(16-24(25)31)22(15-19-7-5-6-10-23(19)30)27(38)35-17-20-12-14-26(29(32,33)34)36-28(20)41-21-8-3-2-4-9-21/h5-7,10-14,16,21-22,37H,2-4,8-9,15,17H2,1H3,(H,35,38).

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

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide has a molecular weight of 627.70 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-3-(2-fluorophenyl)propanamide is sourced from PubChem (CID 25103381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).