N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide

C33H32F4N2O5S — CID 158603431

About N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide

N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide (PubChem CID 158603431) has the molecular formula C33H32F4N2O5S and a molecular weight of 644.69 g/mol. Its IUPAC name is N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
• PubChem CID: 158603431
• Molecular Formula: C33H32F4N2O5S
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.20
• IUPAC Name: N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C(F)(F)F)c3)cc12
• InChI: InChI=1S/C33H32F4N2O5S/c1-4-27(40)30-25-18-24(22-7-5-8-23(17-22)32(41)38-15-6-9-29(38)33(35,36)37)26(39(16-14-34)45(3,42)43)19-28(25)44-31(30)21-12-10-20(2)11-13-21/h5,7-8,10-13,17-19,29H,4,6,9,14-16H2,1-3H3
• InChIKey: SLNUCVRYRUSQCF-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 87.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide?

The IUPAC name of N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide (CID 158603431) is N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide.

What is the SMILES notation for N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide?

The canonical SMILES for N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCCC4C(F)(F)F)c3)cc12.

What is the InChIKey of N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide?

The InChIKey is SLNUCVRYRUSQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N2O5S/c1-4-27(40)30-25-18-24(22-7-5-8-23(17-22)32(41)38-15-6-9-29(38)33(35,36)37)26(39(16-14-34)45(3,42)43)19-28(25)44-31(30)21-12-10-20(2)11-13-21/h5,7-8,10-13,17-19,29H,4,6,9,14-16H2,1-3H3.

What are the key properties of N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide?

N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide has a molecular weight of 644.69 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-N-[2-(4-methylphenyl)-3-propanoyl-5-[3-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]-1-benzofuran-6-yl]methanesulfonamide is sourced from PubChem (CID 158603431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).