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

C23H20ClF3N4O3 — CID 118022450

IUPAC(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCOc1c(OC)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C23H20ClF3N4O3/c1-4-34-20-19(24)15-9-13(5-7-16(15)30-21(20)33-3)22(32,18-11-28-12-31(18)2)14-6-8-17(29-10-14)23(25,26)27/h5-12,32H,4H2,1-3H3
InChIKeyKJFCBELSAOYTOJ-UHFFFAOYSA-N
MW492.89 g/mol
LogP4.73
Rot. Bonds6

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

(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118022450) has the molecular formula C23H20ClF3N4O3 and a molecular weight of 492.89 g/mol. Its IUPAC name is (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118022450
Molecular FormulaC23H20ClF3N4O3
Molecular Weight492.89 g/mol
Exact Mass492.12
IUPAC Name(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCCOc1c(OC)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C23H20ClF3N4O3/c1-4-34-20-19(24)15-9-13(5-7-16(15)30-21(20)33-3)22(32,18-11-28-12-31(18)2)14-6-8-17(29-10-14)23(25,26)27/h5-12,32H,4H2,1-3H3
InChIKeyKJFCBELSAOYTOJ-UHFFFAOYSA-N
XLogP4.73
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118022450) is (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CCOc1c(OC)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl.
What is the InChIKey of (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is KJFCBELSAOYTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3/c1-4-34-20-19(24)15-9-13(5-7-16(15)30-21(20)33-3)22(32,18-11-28-12-31(18)2)14-6-8-17(29-10-14)23(25,26)27/h5-12,32H,4H2,1-3H3.
What are the key properties of (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 492.89 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethoxy-2-methoxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118022450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).