[2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C28H18Cl2F6N4O — CID 86715674

About [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 86715674) has the molecular formula C28H18Cl2F6N4O and a molecular weight of 611.37 g/mol. Its IUPAC name is [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 86715674
• Molecular Formula: C28H18Cl2F6N4O
• Molecular Weight: 611.37 g/mol
• Exact Mass: 610.08
• IUPAC Name: [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1
• InChI: InChI=1S/C28H18Cl2F6N4O/c1-40-14-37-13-23(40)26(41,18-7-9-22(38-12-18)28(34,35)36)17-6-8-21-19(11-17)24(29)20(25(30)39-21)10-15-2-4-16(5-3-15)27(31,32)33/h2-9,11-14,41H,10H2,1H3
• InChIKey: BRGNTMWQBGLGSF-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.37
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 86715674) is [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

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

The canonical SMILES for [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1.

What is the InChIKey of [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is BRGNTMWQBGLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F6N4O/c1-40-14-37-13-23(40)26(41,18-7-9-22(38-12-18)28(34,35)36)17-6-8-21-19(11-17)24(29)20(25(30)39-21)10-15-2-4-16(5-3-15)27(31,32)33/h2-9,11-14,41H,10H2,1H3.

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

[2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 611.37 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dichloro-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 86715674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).