4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide

C27H24F3N3O — CID 10050034

IUPAC4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)cc1
InChIInChI=1S/C27H24F3N3O/c1-26(2,3)21-12-8-18(9-13-21)17-4-6-19(7-5-17)23-16-24(27(28,29)30)32-33(23)22-14-10-20(11-15-22)25(31)34/h4-16H,1-3H3,(H2,31,34)
InChIKeyBLNPJEIPCMCUGY-UHFFFAOYSA-N
MW463.50 g/mol
LogP6.62
Rot. Bonds4

About 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide

4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide (PubChem CID 10050034) has the molecular formula C27H24F3N3O and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
PubChem CID10050034
Molecular FormulaC27H24F3N3O
Molecular Weight463.50 g/mol
Exact Mass463.19
IUPAC Name4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
SMILESCC(C)(C)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)cc1
InChIInChI=1S/C27H24F3N3O/c1-26(2,3)21-12-8-18(9-13-21)17-4-6-19(7-5-17)23-16-24(27(28,29)30)32-33(23)22-14-10-20(11-15-22)25(31)34/h4-16H,1-3H3,(H2,31,34)
InChIKeyBLNPJEIPCMCUGY-UHFFFAOYSA-N
XLogP6.62
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The IUPAC name of 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide (CID 10050034) is 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide.
What is the SMILES notation for 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The canonical SMILES for 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide is CC(C)(C)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(C(N)=O)cc3)cc2)cc1.
What is the InChIKey of 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
The InChIKey is BLNPJEIPCMCUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O/c1-26(2,3)21-12-8-18(9-13-21)17-4-6-19(7-5-17)23-16-24(27(28,29)30)32-33(23)22-14-10-20(11-15-22)25(31)34/h4-16H,1-3H3,(H2,31,34).
What are the key properties of 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide?
4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide has a molecular weight of 463.50 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4-tert-butylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide is sourced from PubChem (CID 10050034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).