[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C28H21ClF4N4O2 — CID 118006112

IUPAC[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H21ClF4N4O2/c1-37-15-34-14-24(37)27(38,18-6-10-23(35-13-18)28(31,32)33)17-5-9-22-20(12-17)25(29)21(26(36-22)39-2)11-16-3-7-19(30)8-4-16/h3-10,12-15,38H,11H2,1-2H3
InChIKeyYZNSDAZKIRGCPR-UHFFFAOYSA-N
MW556.95 g/mol
LogP6.06
Rot. Bonds6

About [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006112) has the molecular formula C28H21ClF4N4O2 and a molecular weight of 556.95 g/mol. Its IUPAC name is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006112
Molecular FormulaC28H21ClF4N4O2
Molecular Weight556.95 g/mol
Exact Mass556.13
IUPAC Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C28H21ClF4N4O2/c1-37-15-34-14-24(37)27(38,18-6-10-23(35-13-18)28(31,32)33)17-5-9-22-20(12-17)25(29)21(26(36-22)39-2)11-16-3-7-19(30)8-4-16/h3-10,12-15,38H,11H2,1-2H3
InChIKeyYZNSDAZKIRGCPR-UHFFFAOYSA-N
XLogP6.06
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.95
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006112) is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(F)cc1.
What is the InChIKey of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is YZNSDAZKIRGCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF4N4O2/c1-37-15-34-14-24(37)27(38,18-6-10-23(35-13-18)28(31,32)33)17-5-9-22-20(12-17)25(29)21(26(36-22)39-2)11-16-3-7-19(30)8-4-16/h3-10,12-15,38H,11H2,1-2H3.
What are the key properties of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 556.95 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).