2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C31H28F5N3O5S — CID 134226003

About 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 134226003) has the molecular formula C31H28F5N3O5S and a molecular weight of 649.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 134226003
• Molecular Formula: C31H28F5N3O5S
• Molecular Weight: 649.64 g/mol
• Exact Mass: 649.17
• IUPAC Name: 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C(F)(F)F)CC4)c3)cc12
• InChI: InChI=1S/C31H28F5N3O5S/c1-37-29(41)26-23-16-22(19-5-3-6-20(15-19)28(40)38-30(11-12-30)31(34,35)36)24(39(14-4-13-32)45(2,42)43)17-25(23)44-27(26)18-7-9-21(33)10-8-18/h3,5-10,15-17H,4,11-14H2,1-2H3,(H,37,41)(H,38,40)
• InChIKey: UQKQIFIWEBLWRY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.64
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 134226003) is 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C(F)(F)F)CC4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is UQKQIFIWEBLWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N3O5S/c1-37-29(41)26-23-16-22(19-5-3-6-20(15-19)28(40)38-30(11-12-30)31(34,35)36)24(39(14-4-13-32)45(2,42)43)17-25(23)44-27(26)18-7-9-21(33)10-8-18/h3,5-10,15-17H,4,11-14H2,1-2H3,(H,37,41)(H,38,40).

What are the key properties of 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 649.64 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134226003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).