N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide

C21H20F3N3O3 — CID 39854197

IUPACN-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-19(25-20(28)15-7-9-17(29-3)10-8-15)14(2)27(26-13)12-30-18-6-4-5-16(11-18)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyZUOXMLSPIUSXPR-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.82
Rot. Bonds6

About N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide

N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide (PubChem CID 39854197) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide
PubChem CID39854197
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C21H20F3N3O3/c1-13-19(25-20(28)15-7-9-17(29-3)10-8-15)14(2)27(26-13)12-30-18-6-4-5-16(11-18)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyZUOXMLSPIUSXPR-UHFFFAOYSA-N
XLogP4.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide?
The IUPAC name of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide (CID 39854197) is N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide?
The InChIKey is ZUOXMLSPIUSXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-19(25-20(28)15-7-9-17(29-3)10-8-15)14(2)27(26-13)12-30-18-6-4-5-16(11-18)21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide?
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide has a molecular weight of 419.40 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazol-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 39854197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).