1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate

C36H26Cl2F8N6O5 — CID 159401832

IUPAC1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate
SMILESCC(=O)OC(Cn1cncc1F)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.OC(Cn1cncc1F)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF4N3O3.C17H12ClF4N3O2/c1-11(28)29-16(9-27-10-25-8-17(27)21)14-7-26-18(6-15(14)19(22,23)24)30-13-4-2-12(20)3-5-13;18-10-1-3-11(4-2-10)27-16-5-13(17(20,21)22)12(6-24-16)14(26)8-25-9-23-7-15(25)19/h2-8,10,16H,9H2,1H3;1-7,9,14,26H,8H2
InChIKeyLNLAIIZVTBEQFG-UHFFFAOYSA-N
MW845.53 g/mol
LogP9.80
Rot. Bonds11

About 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate

1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate (PubChem CID 159401832) has the molecular formula C36H26Cl2F8N6O5 and a molecular weight of 845.53 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate
PubChem CID159401832
Molecular FormulaC36H26Cl2F8N6O5
Molecular Weight845.53 g/mol
Exact Mass844.12
IUPAC Name1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate
SMILESCC(=O)OC(Cn1cncc1F)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.OC(Cn1cncc1F)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF4N3O3.C17H12ClF4N3O2/c1-11(28)29-16(9-27-10-25-8-17(27)21)14-7-26-18(6-15(14)19(22,23)24)30-13-4-2-12(20)3-5-13;18-10-1-3-11(4-2-10)27-16-5-13(17(20,21)22)12(6-24-16)14(26)8-25-9-23-7-15(25)19/h2-8,10,16H,9H2,1H3;1-7,9,14,26H,8H2
InChIKeyLNLAIIZVTBEQFG-UHFFFAOYSA-N
XLogP9.80
TPSA126.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.53
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate with MolForge

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Related Compounds

2-(4-Chlorophenoxy)-5-[2-(5-fluoroimidazol-1-yl)-1-methoxyethyl]-4-(trifluoromethyl)pyridine
CID 134396592
1-[6-(4-Chlorophenoxy)-4-(trifluoromethyl)pyridin-3-yl]-2-(5-fluoroimidazol-1-yl)ethanol
CID 134396593
2-(4-Chlorophenoxy)-4-(1,1-difluoroethyl)-5-[2-(5-fluoroimidazol-1-yl)-1-methoxyethyl]pyridine
CID 134396594
2-(4-Chlorophenoxy)-5-[2-(5-fluoroimidazol-1-yl)-1-prop-1-en-2-yloxyethyl]-4-(trifluoromethyl)pyridine
CID 134396695
[1-[6-(4-Chlorophenoxy)-4-(trifluoromethyl)pyridin-3-yl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate
CID 141765969
2-(4-Chlorophenoxy)-5-[2-(5-fluoroimidazol-1-yl)-1-methoxyethyl]-4-(trifluoromethyl)pyridine;1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol
CID 160960467
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 170938246
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
CID 170938355
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]prop-2-enoic acid
CID 170938601
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-5-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 170938631
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazol-5-yl]but-2-enoic acid
CID 174196556
(E)-3-[2-[[4-[[6-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-fluorobenzimidazol-5-yl]but-2-enoic acid
CID 174196571

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate?
The IUPAC name of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate (CID 159401832) is 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate?
The canonical SMILES for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate is CC(=O)OC(Cn1cncc1F)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.OC(Cn1cncc1F)c1cnc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate?
The InChIKey is LNLAIIZVTBEQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O3.C17H12ClF4N3O2/c1-11(28)29-16(9-27-10-25-8-17(27)21)14-7-26-18(6-15(14)19(22,23)24)30-13-4-2-12(20)3-5-13;18-10-1-3-11(4-2-10)27-16-5-13(17(20,21)22)12(6-24-16)14(26)8-25-9-23-7-15(25)19/h2-8,10,16H,9H2,1H3;1-7,9,14,26H,8H2.
What are the key properties of 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate?
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate has a molecular weight of 845.53 g/mol, XLogP of 9.80, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethanol;[1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(5-fluoroimidazol-1-yl)ethyl] acetate is sourced from PubChem (CID 159401832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).