1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole

C31H20Br2ClF6N9O4 — CID 159660802

IUPAC1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole
SMILESC1=NC=NC1.O=C(CCl)c1ccc(Oc2ccc(Br)nc2)nc1C(F)(F)F.O=C(Cn1cncn1)c1ccc(Oc2ccc(Br)nc2)nc1C(F)(F)F
InChIInChI=1S/C15H9BrF3N5O2.C13H7BrClF3N2O2.C3H4N2/c16-12-3-1-9(5-21-12)26-13-4-2-10(14(23-13)15(17,18)19)11(25)6-24-8-20-7-22-24;14-10-3-1-7(6-19-10)22-11-4-2-8(9(21)5-15)12(20-11)13(16,17)18;1-2-5-3-4-1/h1-5,7-8H,6H2;1-4,6H,5H2;1,3H,2H2
InChIKeyMSTVOVAATKDJTE-UHFFFAOYSA-N
MW891.81 g/mol
LogP8.10
Rot. Bonds9

About 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole

1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole (PubChem CID 159660802) has the molecular formula C31H20Br2ClF6N9O4 and a molecular weight of 891.81 g/mol. Its IUPAC name is 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole.

Molecular Properties

Compound Name1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole
PubChem CID159660802
Molecular FormulaC31H20Br2ClF6N9O4
Molecular Weight891.81 g/mol
Exact Mass888.96
IUPAC Name1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole
SMILESC1=NC=NC1.O=C(CCl)c1ccc(Oc2ccc(Br)nc2)nc1C(F)(F)F.O=C(Cn1cncn1)c1ccc(Oc2ccc(Br)nc2)nc1C(F)(F)F
InChIInChI=1S/C15H9BrF3N5O2.C13H7BrClF3N2O2.C3H4N2/c16-12-3-1-9(5-21-12)26-13-4-2-10(14(23-13)15(17,18)19)11(25)6-24-8-20-7-22-24;14-10-3-1-7(6-19-10)22-11-4-2-8(9(21)5-15)12(20-11)13(16,17)18;1-2-5-3-4-1/h1-5,7-8H,6H2;1-4,6H,5H2;1,3H,2H2
InChIKeyMSTVOVAATKDJTE-UHFFFAOYSA-N
XLogP8.10
TPSA159.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.81
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole with MolForge

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Related Compounds

1-[6-(4-chlorophenoxy)-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 126601519
2-chloro-1-[2-(trifluoromethyl)-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]ethanone
CID 153312523
1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 134366643
trimethyl-[2-[4-[[5-[3-(1,2,4-triazol-1-yl)prop-1-en-2-yl]-6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethynyl]-λ4-sulfane
CID 142410789
1-[2-chloro-4-(2,4,6-trimethylphenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90161958
(2R)-2-[6-(4-methylphenoxy)-2-(trifluoromethyl)-3-pyridinyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 137370046
6-(4-bromophenoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 155284044
1-[6-[4-(1,3-dioxolan-2-yl)phenoxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 142410796
N-[6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 51093159
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
1-[6-(4-chlorophenoxy)-4-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 126601534

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole?
The IUPAC name of 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole (CID 159660802) is 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole.
What is the SMILES notation for 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole?
The canonical SMILES for 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole is C1=NC=NC1.O=C(CCl)c1ccc(Oc2ccc(Br)nc2)nc1C(F)(F)F.O=C(Cn1cncn1)c1ccc(Oc2ccc(Br)nc2)nc1C(F)(F)F.
What is the InChIKey of 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole?
The InChIKey is MSTVOVAATKDJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N5O2.C13H7BrClF3N2O2.C3H4N2/c16-12-3-1-9(5-21-12)26-13-4-2-10(14(23-13)15(17,18)19)11(25)6-24-8-20-7-22-24;14-10-3-1-7(6-19-10)22-11-4-2-8(9(21)5-15)12(20-11)13(16,17)18;1-2-5-3-4-1/h1-5,7-8H,6H2;1-4,6H,5H2;1,3H,2H2.
What are the key properties of 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole?
1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole has a molecular weight of 891.81 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-chloroethanone;1-[6-[(6-bromo-3-pyridinyl)oxy]-2-(trifluoromethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone;4H-imidazole is sourced from PubChem (CID 159660802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).