5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C30H29F2N3O5S — CID 87055070

About 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055070) has the molecular formula C30H29F2N3O5S and a molecular weight of 581.64 g/mol. Its IUPAC name is 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 87055070
• Molecular Formula: C30H29F2N3O5S
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.18
• IUPAC Name: 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCC(C(=O)c4ccc(F)cc4)N3)cc12
• InChI: InChI=1S/C30H29F2N3O5S/c1-33-30(37)27-22-15-21(23-5-4-6-24(34-23)28(36)17-7-11-19(31)12-8-17)25(35(2)41(3,38)39)16-26(22)40-29(27)18-9-13-20(32)14-10-18/h7-16,23-24,34H,4-6H2,1-3H3,(H,33,37)/t23-,24?/m1/s1
• InChIKey: YTKNYTUOKIQYLX-MIHMCVIASA-N
• XLogP: 5.20
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055070) is 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCC(C(=O)c4ccc(F)cc4)N3)cc12.

What is the InChIKey of 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is YTKNYTUOKIQYLX-MIHMCVIASA-N. The full InChI is InChI=1S/C30H29F2N3O5S/c1-33-30(37)27-22-15-21(23-5-4-6-24(34-23)28(36)17-7-11-19(31)12-8-17)25(35(2)41(3,38)39)16-26(22)40-29(27)18-9-13-20(32)14-10-18/h7-16,23-24,34H,4-6H2,1-3H3,(H,33,37)/t23-,24?/m1/s1.

What are the key properties of 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 581.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-6-(4-fluorobenzoyl)piperidin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).