5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C44H39F2N3O5S — CID 122503970

About 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 122503970) has the molecular formula C44H39F2N3O5S and a molecular weight of 759.88 g/mol. Its IUPAC name is 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 122503970
• Molecular Formula: C44H39F2N3O5S
• Molecular Weight: 759.88 g/mol
• Exact Mass: 759.26
• IUPAC Name: 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC(=C(c5ccccc5)c5ccccc5)CC4)c3)cc12
• InChI: InChI=1S/C44H39F2N3O5S/c1-47-43(50)41-37-27-36(38(49(25-22-45)55(2,52)53)28-39(37)54-42(41)32-16-18-35(46)19-17-32)33-14-9-15-34(26-33)44(51)48-23-20-31(21-24-48)40(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-19,26-28H,20-25H2,1-2H3,(H,47,50)
• InChIKey: UUQYBQGEPYFUFI-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.88
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 122503970) is 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCF)S(C)(=O)=O)c(-c3cccc(C(=O)N4CCC(=C(c5ccccc5)c5ccccc5)CC4)c3)cc12.

What is the InChIKey of 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is UUQYBQGEPYFUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F2N3O5S/c1-47-43(50)41-37-27-36(38(49(25-22-45)55(2,52)53)28-39(37)54-42(41)32-16-18-35(46)19-17-32)33-14-9-15-34(26-33)44(51)48-23-20-31(21-24-48)40(29-10-5-3-6-11-29)30-12-7-4-8-13-30/h3-19,26-28H,20-25H2,1-2H3,(H,47,50).

What are the key properties of 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 759.88 g/mol, XLogP of 8.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-benzhydrylidenepiperidine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122503970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).