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

C42H37FN4O3 — CID 71458257

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

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide (PubChem CID 71458257) has the molecular formula C42H37FN4O3 and a molecular weight of 664.78 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide
• PubChem CID: 71458257
• Molecular Formula: C42H37FN4O3
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.28
• IUPAC Name: N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide
• SMILES: CCCc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
• InChI: InChI=1S/C42H37FN4O3/c1-3-9-28-14-18-30(19-15-28)35-12-7-8-13-36(35)41(49)45-38-25-21-32-26-33(20-24-37(32)44-38)40(48)46-39(31-10-5-4-6-11-31)42(50)47(2)27-29-16-22-34(43)23-17-29/h4-8,10-26,39H,3,9,27H2,1-2H3,(H,46,48)(H,44,45,49)/t39-/m0/s1
• InChIKey: OANWUPKQWSUTEU-KDXMTYKHSA-N
• XLogP: 8.38
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide (CID 71458257) is N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide.

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

The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide is CCCc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1.

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

The InChIKey is OANWUPKQWSUTEU-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H37FN4O3/c1-3-9-28-14-18-30(19-15-28)35-12-7-8-13-36(35)41(49)45-38-25-21-32-26-33(20-24-37(32)44-38)40(48)46-39(31-10-5-4-6-11-31)42(50)47(2)27-29-16-22-34(43)23-17-29/h4-8,10-26,39H,3,9,27H2,1-2H3,(H,46,48)(H,44,45,49)/t39-/m0/s1.

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

N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 664.78 g/mol, XLogP of 8.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propylphenyl)benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 71458257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).