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

C20H17ClF3N3O3 — CID 19340714

IUPAC3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2ccccc2Cl)c1
InChIInChI=1S/C20H17ClF3N3O3/c21-17-6-1-2-7-18(17)30-11-14-4-3-5-15(8-14)19(28)26-16-9-25-27(10-16)13-29-12-20(22,23)24/h1-10H,11-13H2,(H,26,28)
InChIKeyUYSCINFKLBNWQJ-UHFFFAOYSA-N
MW439.82 g/mol
LogP4.90
Rot. Bonds8

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

3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340714) has the molecular formula C20H17ClF3N3O3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340714
Molecular FormulaC20H17ClF3N3O3
Molecular Weight439.82 g/mol
Exact Mass439.09
IUPAC Name3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2ccccc2Cl)c1
InChIInChI=1S/C20H17ClF3N3O3/c21-17-6-1-2-7-18(17)30-11-14-4-3-5-15(8-14)19(28)26-16-9-25-27(10-16)13-29-12-20(22,23)24/h1-10H,11-13H2,(H,26,28)
InChIKeyUYSCINFKLBNWQJ-UHFFFAOYSA-N
XLogP4.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.82
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
3-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340497
3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340769
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19404861
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
3-[(2-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410119
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340747
3-[(2-methoxyphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822
3-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346434
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19399869
5-[(2,4-dichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]furan-2-carboxamide
CID 19340719

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340714) is 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1cccc(COc2ccccc2Cl)c1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is UYSCINFKLBNWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O3/c21-17-6-1-2-7-18(17)30-11-14-4-3-5-15(8-14)19(28)26-16-9-25-27(10-16)13-29-12-20(22,23)24/h1-10H,11-13H2,(H,26,28).
What are the key properties of 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 439.82 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).