N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

C38H35F3N4O3 — CID 154281432

About N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide

N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (PubChem CID 154281432) has the molecular formula C38H35F3N4O3 and a molecular weight of 652.72 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
• PubChem CID: 154281432
• Molecular Formula: C38H35F3N4O3
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.27
• IUPAC Name: N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
• SMILES: CCCCN(CC)C(=O)C(NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1
• InChI: InChI=1S/C38H35F3N4O3/c1-3-5-23-45(4-2)37(48)34(26-11-7-6-8-12-26)44-35(46)28-17-21-32-27(24-28)18-22-33(42-32)43-36(47)31-14-10-9-13-30(31)25-15-19-29(20-16-25)38(39,40)41/h6-22,24,34H,3-5,23H2,1-2H3,(H,44,46)(H,42,43,47)
• InChIKey: YSHVTIFRRTTZLX-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?

The IUPAC name of N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide (CID 154281432) is N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide.

What is the SMILES notation for N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?

The canonical SMILES for N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is CCCCN(CC)C(=O)C(NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.

What is the InChIKey of N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?

The InChIKey is YSHVTIFRRTTZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O3/c1-3-5-23-45(4-2)37(48)34(26-11-7-6-8-12-26)44-35(46)28-17-21-32-27(24-28)18-22-33(42-32)43-36(47)31-14-10-9-13-30(31)25-15-19-29(20-16-25)38(39,40)41/h6-22,24,34H,3-5,23H2,1-2H3,(H,44,46)(H,42,43,47).

What are the key properties of N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide?

N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide has a molecular weight of 652.72 g/mol, XLogP of 8.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butyl(ethyl)amino]-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 154281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).