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

C43H39FN4O3 — CID 11331363

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

2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 11331363) has the molecular formula C43H39FN4O3 and a molecular weight of 678.81 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• PubChem CID: 11331363
• Molecular Formula: C43H39FN4O3
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.30
• IUPAC Name: 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide
• SMILES: CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
• InChI: InChI=1S/C43H39FN4O3/c1-43(2,3)33-20-16-29(17-21-33)35-12-8-9-13-36(35)41(50)46-38-25-19-31-26-32(18-24-37(31)45-38)40(49)47-39(30-10-6-5-7-11-30)42(51)48(4)27-28-14-22-34(44)23-15-28/h5-26,39H,27H2,1-4H3,(H,47,49)(H,45,46,50)/t39-/m0/s1
• InChIKey: UDPREAJJGGXUGR-KDXMTYKHSA-N
• XLogP: 8.72
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 11331363) is 2-[[2-(4-tert-butylphenyl)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-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide?

The canonical SMILES for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1.

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

The InChIKey is UDPREAJJGGXUGR-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H39FN4O3/c1-43(2,3)33-20-16-29(17-21-33)35-12-8-9-13-36(35)41(50)46-38-25-19-31-26-32(18-24-37(31)45-38)40(49)47-39(30-10-6-5-7-11-30)42(51)48(4)27-28-14-22-34(44)23-15-28/h5-26,39H,27H2,1-4H3,(H,47,49)(H,45,46,50)/t39-/m0/s1.

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

2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 678.81 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 11331363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).