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

C22H17Cl2F3N4O2 — CID 118026303

IUPAC(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCOc1c(Cl)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C22H17Cl2F3N4O2/c1-3-33-19-18(23)14-8-12(4-6-15(14)30-20(19)24)21(32,17-10-28-11-31(17)2)13-5-7-16(29-9-13)22(25,26)27/h4-11,32H,3H2,1-2H3
InChIKeyPEGIHRYCAOAYKV-UHFFFAOYSA-N
MW497.30 g/mol
LogP5.37
Rot. Bonds5

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

(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118026303) has the molecular formula C22H17Cl2F3N4O2 and a molecular weight of 497.30 g/mol. Its IUPAC name is (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118026303
Molecular FormulaC22H17Cl2F3N4O2
Molecular Weight497.30 g/mol
Exact Mass496.07
IUPAC Name(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCOc1c(Cl)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C22H17Cl2F3N4O2/c1-3-33-19-18(23)14-8-12(4-6-15(14)30-20(19)24)21(32,17-10-28-11-31(17)2)13-5-7-16(29-9-13)22(25,26)27/h4-11,32H,3H2,1-2H3
InChIKeyPEGIHRYCAOAYKV-UHFFFAOYSA-N
XLogP5.37
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.30
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118026303) is (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCOc1c(Cl)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl.
What is the InChIKey of (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is PEGIHRYCAOAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O2/c1-3-33-19-18(23)14-8-12(4-6-15(14)30-20(19)24)21(32,17-10-28-11-31(17)2)13-5-7-16(29-9-13)22(25,26)27/h4-11,32H,3H2,1-2H3.
What are the key properties of (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 497.30 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-3-ethoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118026303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).