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

C21H20F3N3O2 — CID 24612726

IUPACN-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-16-6-8-17(9-7-16)20(28)25-12-18-4-1-2-5-19(18)13-27-11-3-10-26-27/h1-11H,12-15H2,(H,25,28)
InChIKeyPEQCMZRHESAMME-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.94
Rot. Bonds8

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

N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 24612726) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID24612726
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-16-6-8-17(9-7-16)20(28)25-12-18-4-1-2-5-19(18)13-27-11-3-10-26-27/h1-11H,12-15H2,(H,25,28)
InChIKeyPEQCMZRHESAMME-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 N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide (CID 24612726) is N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide is O=C(NCc1ccccc1Cn1cccn1)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is PEQCMZRHESAMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-21(23,24)15-29-14-16-6-8-17(9-7-16)20(28)25-12-18-4-1-2-5-19(18)13-27-11-3-10-26-27/h1-11H,12-15H2,(H,25,28).
What are the key properties of N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)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 N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 24612726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).