N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide

C28H25ClF3N3O2 — CID 59631749

IUPACN-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C28H25ClF3N3O2/c1-27(2,3)19-13-14-24(37-4)21(15-19)33-26(36)18-11-9-17(10-12-18)23-16-25(28(30,31)32)34-35(23)22-8-6-5-7-20(22)29/h5-16H,1-4H3,(H,33,36)
InChIKeyICNOGTRPFYRHLH-UHFFFAOYSA-N
MW527.97 g/mol
LogP7.77
Rot. Bonds5

About N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide

N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide (PubChem CID 59631749) has the molecular formula C28H25ClF3N3O2 and a molecular weight of 527.97 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
PubChem CID59631749
Molecular FormulaC28H25ClF3N3O2
Molecular Weight527.97 g/mol
Exact Mass527.16
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C28H25ClF3N3O2/c1-27(2,3)19-13-14-24(37-4)21(15-19)33-26(36)18-11-9-17(10-12-18)23-16-25(28(30,31)32)34-35(23)22-8-6-5-7-20(22)29/h5-16H,1-4H3,(H,33,36)
InChIKeyICNOGTRPFYRHLH-UHFFFAOYSA-N
XLogP7.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide (CID 59631749) is N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide is COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
The InChIKey is ICNOGTRPFYRHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O2/c1-27(2,3)19-13-14-24(37-4)21(15-19)33-26(36)18-11-9-17(10-12-18)23-16-25(28(30,31)32)34-35(23)22-8-6-5-7-20(22)29/h5-16H,1-4H3,(H,33,36).
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide?
N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide has a molecular weight of 527.97 g/mol, XLogP of 7.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide is sourced from PubChem (CID 59631749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).