3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

C20H15Cl3F3N3O3 — CID 19340769

IUPAC3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C20H15Cl3F3N3O3/c21-14-5-16(22)18(17(23)6-14)32-9-12-2-1-3-13(4-12)19(30)28-15-7-27-29(8-15)11-31-10-20(24,25)26/h1-8H,9-11H2,(H,28,30)
InChIKeyJVKQEUHXMOTBNM-UHFFFAOYSA-N
MW508.71 g/mol
LogP6.21
Rot. Bonds8

About 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340769) has the molecular formula C20H15Cl3F3N3O3 and a molecular weight of 508.71 g/mol. Its IUPAC name is 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340769
Molecular FormulaC20H15Cl3F3N3O3
Molecular Weight508.71 g/mol
Exact Mass507.01
IUPAC Name3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C20H15Cl3F3N3O3/c21-14-5-16(22)18(17(23)6-14)32-9-12-2-1-3-13(4-12)19(30)28-15-7-27-29(8-15)11-31-10-20(24,25)26/h1-8H,9-11H2,(H,28,30)
InChIKeyJVKQEUHXMOTBNM-UHFFFAOYSA-N
XLogP6.21
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340714
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
3-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340497
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340747
3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774
5-[(2,4-dichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19340719
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19340299
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408634
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19399869
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19408700

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340769) is 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is JVKQEUHXMOTBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F3N3O3/c21-14-5-16(22)18(17(23)6-14)32-9-12-2-1-3-13(4-12)19(30)28-15-7-27-29(8-15)11-31-10-20(24,25)26/h1-8H,9-11H2,(H,28,30).
What are the key properties of 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 508.71 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).