2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

C41H35FN4O4 — CID 71451082

About 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide

2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 71451082) has the molecular formula C41H35FN4O4 and a molecular weight of 666.75 g/mol. Its IUPAC name is 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• PubChem CID: 71451082
• Molecular Formula: C41H35FN4O4
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.26
• IUPAC Name: 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• SMILES: CCOc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
• InChI: InChI=1S/C41H35FN4O4/c1-3-50-33-21-15-28(16-22-33)34-11-7-8-12-35(34)40(48)44-37-24-18-30-25-31(17-23-36(30)43-37)39(47)45-38(29-9-5-4-6-10-29)41(49)46(2)26-27-13-19-32(42)20-14-27/h4-25,38H,3,26H2,1-2H3,(H,45,47)(H,43,44,48)/t38-/m0/s1
• InChIKey: LZGBUQAWWBRUQV-LHEWISCISA-N
• XLogP: 7.82
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.75
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The IUPAC name of 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 71451082) is 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is CCOc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1.

What is the InChIKey of 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The InChIKey is LZGBUQAWWBRUQV-LHEWISCISA-N. The full InChI is InChI=1S/C41H35FN4O4/c1-3-50-33-21-15-28(16-22-33)34-11-7-8-12-35(34)40(48)44-37-24-18-30-25-31(17-23-36(30)43-37)39(47)45-38(29-9-5-4-6-10-29)41(49)46(2)26-27-13-19-32(42)20-14-27/h4-25,38H,3,26H2,1-2H3,(H,45,47)(H,43,44,48)/t38-/m0/s1.

What are the key properties of 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 666.75 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-ethoxyphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 71451082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).