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

C21H20F3N3O4 — CID 19340742

IUPAC3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESCOc1ccccc1OCc1cccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)c1
InChIInChI=1S/C21H20F3N3O4/c1-29-18-7-2-3-8-19(18)31-12-15-5-4-6-16(9-15)20(28)26-17-10-25-27(11-17)14-30-13-21(22,23)24/h2-11H,12-14H2,1H3,(H,26,28)
InChIKeyORHQFLOKWFDLRM-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.26
Rot. Bonds9

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

3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340742) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340742
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESCOc1ccccc1OCc1cccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)c1
InChIInChI=1S/C21H20F3N3O4/c1-29-18-7-2-3-8-19(18)31-12-15-5-4-6-16(9-15)20(28)26-17-10-25-27(11-17)14-30-13-21(22,23)24/h2-11H,12-14H2,1H3,(H,26,28)
InChIKeyORHQFLOKWFDLRM-UHFFFAOYSA-N
XLogP4.26
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822
3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340769
3-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340497
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340733
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340747
3-[(2,4-dimethylphenoxy)methyl]-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411053
3-[(2-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410119
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19404861
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19340299
N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19330280

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340742) is 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is COc1ccccc1OCc1cccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)c1.
What is the InChIKey of 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is ORHQFLOKWFDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-29-18-7-2-3-8-19(18)31-12-15-5-4-6-16(9-15)20(28)26-17-10-25-27(11-17)14-30-13-21(22,23)24/h2-11H,12-14H2,1H3,(H,26,28).
What are the key properties of 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 435.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).