[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid

C29H18ClF9N4O3 — CID 86716144

About [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid

[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 86716144) has the molecular formula C29H18ClF9N4O3 and a molecular weight of 676.92 g/mol. Its IUPAC name is [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 86716144
• Molecular Formula: C29H18ClF9N4O3
• Molecular Weight: 676.92 g/mol
• Exact Mass: 676.09
• IUPAC Name: [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid
• SMILES: Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(Cl)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H17ClF6N4O.C2HF3O2/c1-38-14-35-13-21(38)25(39,17-8-10-20(36-12-17)26(29,30)31)16-7-9-19-18(11-16)23(28)22(15-5-3-2-4-6-15)24(37-19)27(32,33)34;3-2(4,5)1(6)7/h2-14,39H,1H3;(H,6,7)
• InChIKey: PLHLTJLDVLTZTO-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 101.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.92
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid (CID 86716144) is [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(C(F)(F)F)c(-c3ccccc3)c(Cl)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

The InChIKey is PLHLTJLDVLTZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N4O.C2HF3O2/c1-38-14-35-13-21(38)25(39,17-8-10-20(36-12-17)26(29,30)31)16-7-9-19-18(11-16)23(28)22(15-5-3-2-4-6-15)24(37-19)27(32,33)34;3-2(4,5)1(6)7/h2-14,39H,1H3;(H,6,7).

What are the key properties of [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid?

[4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 676.92 g/mol, XLogP of 7.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-phenyl-2-(trifluoromethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86716144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).