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

C41H35FN4O3 — CID 71452903

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

2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 71452903) has the molecular formula C41H35FN4O3 and a molecular weight of 650.75 g/mol. Its IUPAC name is 2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• PubChem CID: 71452903
• Molecular Formula: C41H35FN4O3
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.27
• IUPAC Name: 2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• SMILES: CCc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
• InChI: InChI=1S/C41H35FN4O3/c1-3-27-13-17-29(18-14-27)34-11-7-8-12-35(34)40(48)44-37-24-20-31-25-32(19-23-36(31)43-37)39(47)45-38(30-9-5-4-6-10-30)41(49)46(2)26-28-15-21-33(42)22-16-28/h4-25,38H,3,26H2,1-2H3,(H,45,47)(H,43,44,48)/t38-/m0/s1
• InChIKey: OLCIBVKTMMFOTI-LHEWISCISA-N
• XLogP: 7.99
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 71452903) is 2-[[2-(4-ethylphenyl)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-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is CCc1ccc(-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-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The InChIKey is OLCIBVKTMMFOTI-LHEWISCISA-N. The full InChI is InChI=1S/C41H35FN4O3/c1-3-27-13-17-29(18-14-27)34-11-7-8-12-35(34)40(48)44-37-24-20-31-25-32(19-23-36(31)43-37)39(47)45-38(30-9-5-4-6-10-30)41(49)46(2)26-28-15-21-33(42)22-16-28/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-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 650.75 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-ethylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 71452903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).