(4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid

C31H28ClF3N4O3 — CID 86716110

About (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid

(4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid (PubChem CID 86716110) has the molecular formula C31H28ClF3N4O3 and a molecular weight of 597.04 g/mol. Its IUPAC name is (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 86716110
• Molecular Formula: C31H28ClF3N4O3
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.18
• IUPAC Name: (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid
• SMILES: CCCCc1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H27ClN4O.C2HF3O2/c1-3-4-10-23-24-17-22(11-12-25(24)33-28(30)27(23)20-8-6-5-7-9-20)29(35,21-13-15-31-16-14-21)26-18-32-19-34(26)2;3-2(4,5)1(6)7/h5-9,11-19,35H,3-4,10H2,1-2H3;(H,6,7)
• InChIKey: GSLKOKOOICPEGW-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid (CID 86716110) is (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid is CCCCc1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12.O=C(O)C(F)(F)F.

What is the InChIKey of (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid?

The InChIKey is GSLKOKOOICPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O.C2HF3O2/c1-3-4-10-23-24-17-22(11-12-25(24)33-28(30)27(23)20-8-6-5-7-9-20)29(35,21-13-15-31-16-14-21)26-18-32-19-34(26)2;3-2(4,5)1(6)7/h5-9,11-19,35H,3-4,10H2,1-2H3;(H,6,7).

What are the key properties of (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid?

(4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid has a molecular weight of 597.04 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butyl-2-chloro-3-phenylquinolin-6-yl)-(3-methylimidazol-4-yl)-pyridin-4-ylmethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86716110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).