4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide

C27H23ClF3N3O2 — CID 59632617

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H23ClF3N3O2/c1-15(2)19-13-21(16(3)12-24(19)35)32-26(36)18-10-8-17(9-11-18)23-14-25(27(29,30)31)33-34(23)22-7-5-4-6-20(22)28/h4-15,35H,1-3H3,(H,32,36)
InChIKeyVANQLQNIVKPLDQ-UHFFFAOYSA-N
MW513.95 g/mol
LogP7.60
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide (PubChem CID 59632617) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
PubChem CID59632617
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C27H23ClF3N3O2/c1-15(2)19-13-21(16(3)12-24(19)35)32-26(36)18-10-8-17(9-11-18)23-14-25(27(29,30)31)33-34(23)22-7-5-4-6-20(22)28/h4-15,35H,1-3H3,(H,32,36)
InChIKeyVANQLQNIVKPLDQ-UHFFFAOYSA-N
XLogP7.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide (CID 59632617) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
The InChIKey is VANQLQNIVKPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c1-15(2)19-13-21(16(3)12-24(19)35)32-26(36)18-10-8-17(9-11-18)23-14-25(27(29,30)31)33-34(23)22-7-5-4-6-20(22)28/h4-15,35H,1-3H3,(H,32,36).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide has a molecular weight of 513.95 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 59632617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).