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

C23H19Cl2F3N4O2 — CID 118025581

IUPAC(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(C)Oc1c(Cl)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C23H19Cl2F3N4O2/c1-12(2)34-20-19(24)15-8-13(4-6-16(15)31-21(20)25)22(33,18-10-29-11-32(18)3)14-5-7-17(30-9-14)23(26,27)28/h4-12,33H,1-3H3
InChIKeyROAANPQSDIGSEU-UHFFFAOYSA-N
MW511.33 g/mol
LogP5.76
Rot. Bonds5

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

(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 118025581) has the molecular formula C23H19Cl2F3N4O2 and a molecular weight of 511.33 g/mol. Its IUPAC name is (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID118025581
Molecular FormulaC23H19Cl2F3N4O2
Molecular Weight511.33 g/mol
Exact Mass510.08
IUPAC Name(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESCC(C)Oc1c(Cl)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl
InChIInChI=1S/C23H19Cl2F3N4O2/c1-12(2)34-20-19(24)15-8-13(4-6-16(15)31-21(20)25)22(33,18-10-29-11-32(18)3)14-5-7-17(30-9-14)23(26,27)28/h4-12,33H,1-3H3
InChIKeyROAANPQSDIGSEU-UHFFFAOYSA-N
XLogP5.76
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.33
LogP ≤ 55.76
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-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 118025581) is (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is CC(C)Oc1c(Cl)nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c1Cl.
What is the InChIKey of (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is ROAANPQSDIGSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N4O2/c1-12(2)34-20-19(24)15-8-13(4-6-16(15)31-21(20)25)22(33,18-10-29-11-32(18)3)14-5-7-17(30-9-14)23(26,27)28/h4-12,33H,1-3H3.
What are the key properties of (2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(2,4-dichloro-3-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 511.33 g/mol, XLogP of 5.76, 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-propan-2-yloxyquinolin-6-yl)-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 118025581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).