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

C41H35FN4O4 — CID 71460105

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

N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide (PubChem CID 71460105) has the molecular formula C41H35FN4O4 and a molecular weight of 666.75 g/mol. Its IUPAC name is N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide
• PubChem CID: 71460105
• Molecular Formula: C41H35FN4O4
• Molecular Weight: 666.75 g/mol
• Exact Mass: 666.26
• IUPAC Name: N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide
• SMILES: CC(C)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
• InChI: InChI=1S/C41H35FN4O4/c1-26(2)50-33-20-14-28(15-21-33)34-10-6-7-11-35(34)40(48)45-37-23-17-30-24-31(16-22-36(30)44-37)39(47)46-38(29-8-4-3-5-9-29)41(49)43-25-27-12-18-32(42)19-13-27/h3-24,26,38H,25H2,1-2H3,(H,43,49)(H,46,47)(H,44,45,48)/t38-/m0/s1
• InChIKey: WRMIRUYCZLMHOB-LHEWISCISA-N
• XLogP: 7.87
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• 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	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide (CID 71460105) is N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide.

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

The canonical SMILES for N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide is CC(C)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1.

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

The InChIKey is WRMIRUYCZLMHOB-LHEWISCISA-N. The full InChI is InChI=1S/C41H35FN4O4/c1-26(2)50-33-20-14-28(15-21-33)34-10-6-7-11-35(34)40(48)45-37-23-17-30-24-31(16-22-36(30)44-37)39(47)46-38(29-8-4-3-5-9-29)41(49)43-25-27-12-18-32(42)19-13-27/h3-24,26,38H,25H2,1-2H3,(H,43,49)(H,46,47)(H,44,45,48)/t38-/m0/s1.

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

N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 666.75 g/mol, XLogP of 7.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-2-[[2-(4-propan-2-yloxyphenyl)benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 71460105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).