2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide

C20H18F3N3O3 — CID 58806574

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18F3N3O3/c1-24-19(27)12-29-16-7-3-13(4-8-16)17-11-18(20(21,22)23)25-26(17)14-5-9-15(28-2)10-6-14/h3-11H,12H2,1-2H3,(H,24,27)
InChIKeyRONMDQOLYGYUDQ-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide

2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide (PubChem CID 58806574) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
PubChem CID58806574
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C20H18F3N3O3/c1-24-19(27)12-29-16-7-3-13(4-8-16)17-11-18(20(21,22)23)25-26(17)14-5-9-15(28-2)10-6-14/h3-11H,12H2,1-2H3,(H,24,27)
InChIKeyRONMDQOLYGYUDQ-UHFFFAOYSA-N
XLogP3.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide (CID 58806574) is 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide?
The InChIKey is RONMDQOLYGYUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-24-19(27)12-29-16-7-3-13(4-8-16)17-11-18(20(21,22)23)25-26(17)14-5-9-15(28-2)10-6-14/h3-11H,12H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide?
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide has a molecular weight of 405.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 58806574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).