[2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C27H18Cl2F4N4O — CID 86716156

IUPAC[2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(-c3cccc(F)c3)c(Cl)nc12
InChIInChI=1S/C27H18Cl2F4N4O/c1-14-8-17(10-19-23(28)22(25(29)36-24(14)19)15-4-3-5-18(30)9-15)26(38,21-12-34-13-37(21)2)16-6-7-20(35-11-16)27(31,32)33/h3-13,38H,1-2H3
InChIKeyBWCQOZNXAMMJBI-UHFFFAOYSA-N
MW561.37 g/mol
LogP7.09
Rot. Bonds4

About [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 86716156) has the molecular formula C27H18Cl2F4N4O and a molecular weight of 561.37 g/mol. Its IUPAC name is [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID86716156
Molecular FormulaC27H18Cl2F4N4O
Molecular Weight561.37 g/mol
Exact Mass560.08
IUPAC Name[2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(-c3cccc(F)c3)c(Cl)nc12
InChIInChI=1S/C27H18Cl2F4N4O/c1-14-8-17(10-19-23(28)22(25(29)36-24(14)19)15-4-3-5-18(30)9-15)26(38,21-12-34-13-37(21)2)16-6-7-20(35-11-16)27(31,32)33/h3-13,38H,1-2H3
InChIKeyBWCQOZNXAMMJBI-UHFFFAOYSA-N
XLogP7.09
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.37
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 86716156) is [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is Cc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(-c3cccc(F)c3)c(Cl)nc12.
What is the InChIKey of [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is BWCQOZNXAMMJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F4N4O/c1-14-8-17(10-19-23(28)22(25(29)36-24(14)19)15-4-3-5-18(30)9-15)26(38,21-12-34-13-37(21)2)16-6-7-20(35-11-16)27(31,32)33/h3-13,38H,1-2H3.
What are the key properties of [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 561.37 g/mol, XLogP of 7.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-(3-fluorophenyl)-8-methylquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 86716156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).