N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

C20H23F4N3O2 — CID 91367128

IUPACN-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(CC2CCO2)n1
InChIInChI=1S/C20H23F4N3O2/c1-19(2,3)10-12-9-16(27(26-12)11-13-7-8-29-13)25-18(28)14-5-4-6-15(17(14)21)20(22,23)24/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,25,28)
InChIKeyHQUSAALAUUGFRH-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.67
Rot. Bonds5

About N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 91367128) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID91367128
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC NameN-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(CC2CCO2)n1
InChIInChI=1S/C20H23F4N3O2/c1-19(2,3)10-12-9-16(27(26-12)11-13-7-8-29-13)25-18(28)14-5-4-6-15(17(14)21)20(22,23)24/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,25,28)
InChIKeyHQUSAALAUUGFRH-UHFFFAOYSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 91367128) is N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide is CC(C)(C)Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(CC2CCO2)n1.
What is the InChIKey of N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is HQUSAALAUUGFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c1-19(2,3)10-12-9-16(27(26-12)11-13-7-8-29-13)25-18(28)14-5-4-6-15(17(14)21)20(22,23)24/h4-6,9,13H,7-8,10-11H2,1-3H3,(H,25,28).
What are the key properties of N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 413.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropyl)-1-(oxetan-2-ylmethyl)pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91367128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).