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

C40H40F2N4O6S — CID 134226138

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

5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 134226138) has the molecular formula C40H40F2N4O6S and a molecular weight of 742.85 g/mol. Its IUPAC name is 5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 134226138
• Molecular Formula: C40H40F2N4O6S
• Molecular Weight: 742.85 g/mol
• Exact Mass: 742.26
• IUPAC Name: 5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCCC1CN(C(=O)c2ccccc2)CCN1C(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(CCF)S(C)(=O)=O)c1
• InChI: InChI=1S/C40H40F2N4O6S/c1-4-9-31-25-44(39(48)27-10-6-5-7-11-27)20-21-45(31)40(49)29-13-8-12-28(22-29)32-23-33-35(24-34(32)46(19-18-41)53(3,50)51)52-37(36(33)38(47)43-2)26-14-16-30(42)17-15-26/h5-8,10-17,22-24,31H,4,9,18-21,25H2,1-3H3,(H,43,47)
• InChIKey: GWXQYHLGKFRTHF-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 120.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.85
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 134226138) is 5-[3-(4-benzoyl-2-propylpiperazine-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-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCCC1CN(C(=O)c2ccccc2)CCN1C(=O)c1cccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(CCF)S(C)(=O)=O)c1.

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

The InChIKey is GWXQYHLGKFRTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N4O6S/c1-4-9-31-25-44(39(48)27-10-6-5-7-11-27)20-21-45(31)40(49)29-13-8-12-28(22-29)32-23-33-35(24-34(32)46(19-18-41)53(3,50)51)52-37(36(33)38(47)43-2)26-14-16-30(42)17-15-26/h5-8,10-17,22-24,31H,4,9,18-21,25H2,1-3H3,(H,43,47).

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

5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 742.85 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-benzoyl-2-propylpiperazine-1-carbonyl)phenyl]-6-[2-fluoroethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134226138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).