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

C28H22ClF3N4O2 — CID 118006189

IUPAC(3-benzyl-4-chloro-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)c1Cc1ccccc1
InChIInChI=1S/C28H22ClF3N4O2/c1-36-16-33-15-24(36)27(37,19-9-11-23(34-14-19)28(30,31)32)18-8-10-22-20(13-18)25(29)21(26(35-22)38-2)12-17-6-4-3-5-7-17/h3-11,13-16,37H,12H2,1-2H3
InChIKeyGUJAHZDXERJZMS-UHFFFAOYSA-N
MW538.96 g/mol
LogP5.92
Rot. Bonds6

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

(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118006189) has the molecular formula C28H22ClF3N4O2 and a molecular weight of 538.96 g/mol. Its IUPAC name is (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118006189
Molecular FormulaC28H22ClF3N4O2
Molecular Weight538.96 g/mol
Exact Mass538.14
IUPAC Name(3-benzyl-4-chloro-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)c1Cc1ccccc1
InChIInChI=1S/C28H22ClF3N4O2/c1-36-16-33-15-24(36)27(37,19-9-11-23(34-14-19)28(30,31)32)18-8-10-22-20(13-18)25(29)21(26(35-22)38-2)12-17-6-4-3-5-7-17/h3-11,13-16,37H,12H2,1-2H3
InChIKeyGUJAHZDXERJZMS-UHFFFAOYSA-N
XLogP5.92
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.96
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118006189) is (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (3-benzyl-4-chloro-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)c1Cc1ccccc1.
What is the InChIKey of (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is GUJAHZDXERJZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O2/c1-36-16-33-15-24(36)27(37,19-9-11-23(34-14-19)28(30,31)32)18-8-10-22-20(13-18)25(29)21(26(35-22)38-2)12-17-6-4-3-5-7-17/h3-11,13-16,37H,12H2,1-2H3.
What are the key properties of (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 538.96 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-chloro-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118006189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).