N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide

C36H32F3N5O4 — CID 91021047

About N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide

N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (PubChem CID 91021047) has the molecular formula C36H32F3N5O4 and a molecular weight of 655.68 g/mol. Its IUPAC name is N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
• PubChem CID: 91021047
• Molecular Formula: C36H32F3N5O4
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.24
• IUPAC Name: N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide
• SMILES: O=C(N[C@H](C(=O)NCCCCCO)c1ccccc1)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1
• InChI: InChI=1S/C36H32F3N5O4/c37-36(38,39)27-15-11-24(12-16-27)31-28(10-7-20-40-31)34(47)43-30-18-14-25-22-26(13-17-29(25)42-30)33(46)44-32(23-8-3-1-4-9-23)35(48)41-19-5-2-6-21-45/h1,3-4,7-18,20,22,32,45H,2,5-6,19,21H2,(H,41,48)(H,44,46)(H,42,43,47)/t32-/m0/s1
• InChIKey: YRUNCTVMWCTUPY-YTTGMZPUSA-N
• XLogP: 6.32
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

The IUPAC name of N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide (CID 91021047) is N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide.

What is the SMILES notation for N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

The canonical SMILES for N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is O=C(N[C@H](C(=O)NCCCCCO)c1ccccc1)c1ccc2nc(NC(=O)c3cccnc3-c3ccc(C(F)(F)F)cc3)ccc2c1.

What is the InChIKey of N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

The InChIKey is YRUNCTVMWCTUPY-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H32F3N5O4/c37-36(38,39)27-15-11-24(12-16-27)31-28(10-7-20-40-31)34(47)43-30-18-14-25-22-26(13-17-29(25)42-30)33(46)44-32(23-8-3-1-4-9-23)35(48)41-19-5-2-6-21-45/h1,3-4,7-18,20,22,32,45H,2,5-6,19,21H2,(H,41,48)(H,44,46)(H,42,43,47)/t32-/m0/s1.

What are the key properties of N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide?

N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide has a molecular weight of 655.68 g/mol, XLogP of 6.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(5-hydroxypentylamino)-2-oxo-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]quinoline-6-carboxamide is sourced from PubChem (CID 91021047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).