4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

C26H21ClF3N3O3 — CID 59631651

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1OC
InChIInChI=1S/C26H21ClF3N3O3/c1-35-22-12-7-16(13-23(22)36-2)15-31-25(34)18-10-8-17(9-11-18)21-14-24(26(28,29)30)32-33(21)20-6-4-3-5-19(20)27/h3-14H,15H2,1-2H3,(H,31,34)
InChIKeyOJZYOFIGFOUSST-UHFFFAOYSA-N
MW515.92 g/mol
LogP6.16
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (PubChem CID 59631651) has the molecular formula C26H21ClF3N3O3 and a molecular weight of 515.92 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
PubChem CID59631651
Molecular FormulaC26H21ClF3N3O3
Molecular Weight515.92 g/mol
Exact Mass515.12
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1OC
InChIInChI=1S/C26H21ClF3N3O3/c1-35-22-12-7-16(13-23(22)36-2)15-31-25(34)18-10-8-17(9-11-18)21-14-24(26(28,29)30)32-33(21)20-6-4-3-5-19(20)27/h3-14H,15H2,1-2H3,(H,31,34)
InChIKeyOJZYOFIGFOUSST-UHFFFAOYSA-N
XLogP6.16
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide (CID 59631651) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1OC.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
The InChIKey is OJZYOFIGFOUSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O3/c1-35-22-12-7-16(13-23(22)36-2)15-31-25(34)18-10-8-17(9-11-18)21-14-24(26(28,29)30)32-33(21)20-6-4-3-5-19(20)27/h3-14H,15H2,1-2H3,(H,31,34).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide has a molecular weight of 515.92 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 59631651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).