N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide

C22H20F5N3O — CID 66643222

IUPACN-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H20F5N3O/c1-21(2,3)18-11-19(30(29-18)12-13-4-7-15(23)8-5-13)28-20(31)16-10-14(22(25,26)27)6-9-17(16)24/h4-11H,12H2,1-3H3,(H,28,31)
InChIKeyYHOACOJANZLOQO-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.78
Rot. Bonds4

About N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 66643222) has the molecular formula C22H20F5N3O and a molecular weight of 437.41 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID66643222
Molecular FormulaC22H20F5N3O
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC NameN-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)n(Cc2ccc(F)cc2)n1
InChIInChI=1S/C22H20F5N3O/c1-21(2,3)18-11-19(30(29-18)12-13-4-7-15(23)8-5-13)28-20(31)16-10-14(22(25,26)27)6-9-17(16)24/h4-11H,12H2,1-3H3,(H,28,31)
InChIKeyYHOACOJANZLOQO-UHFFFAOYSA-N
XLogP5.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 66643222) is N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)n(Cc2ccc(F)cc2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is YHOACOJANZLOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O/c1-21(2,3)18-11-19(30(29-18)12-13-4-7-15(23)8-5-13)28-20(31)16-10-14(22(25,26)27)6-9-17(16)24/h4-11H,12H2,1-3H3,(H,28,31).
What are the key properties of N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 437.41 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 66643222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).