4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

C21H20F3N3O2 — CID 24599044

IUPAC4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-18-4-2-16(3-5-18)12-25-20(28)19-8-6-17(7-9-19)13-27-11-1-10-26-27/h1-11H,12-15H2,(H,25,28)
InChIKeyZURPFRKLIJFJIP-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.94
Rot. Bonds8

About 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide

4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (PubChem CID 24599044) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
PubChem CID24599044
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-18-4-2-16(3-5-18)12-25-20(28)19-8-6-17(7-9-19)13-27-11-1-10-26-27/h1-11H,12-15H2,(H,25,28)
InChIKeyZURPFRKLIJFJIP-UHFFFAOYSA-N
XLogP3.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide (CID 24599044) is 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
The InChIKey is ZURPFRKLIJFJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-18-4-2-16(3-5-18)12-25-20(28)19-8-6-17(7-9-19)13-27-11-1-10-26-27/h1-11H,12-15H2,(H,25,28).
What are the key properties of 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide?
4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide has a molecular weight of 403.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrazol-1-ylmethyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 24599044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).