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

C26H21ClF3N3O2 — CID 59631838

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H21ClF3N3O2/c1-16(2)35-20-13-11-19(12-14-20)31-25(34)18-9-7-17(8-10-18)23-15-24(26(28,29)30)32-33(23)22-6-4-3-5-21(22)27/h3-16H,1-2H3,(H,31,34)
InChIKeyMCVSIVOFTVLCCB-UHFFFAOYSA-N
MW499.92 g/mol
LogP7.25
Rot. Bonds6

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide (PubChem CID 59631838) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
PubChem CID59631838
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C26H21ClF3N3O2/c1-16(2)35-20-13-11-19(12-14-20)31-25(34)18-9-7-17(8-10-18)23-15-24(26(28,29)30)32-33(23)22-6-4-3-5-21(22)27/h3-16H,1-2H3,(H,31,34)
InChIKeyMCVSIVOFTVLCCB-UHFFFAOYSA-N
XLogP7.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
N-(3-acetylphenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 68655668
4-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]phthalic acid
CID 59633334
methyl 3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzoate
CID 68655779
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-imidazol-1-ylphenyl)benzamide
CID 59631754
N-[4-(carbamoylsulfamoyl)phenyl]-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59631667
N-(5-acetamido-2-chlorophenyl)-4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 59633084
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-methylphenyl)benzamide
CID 68655922
5-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]-2-hydroxybenzoic acid
CID 59631884
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(methanesulfonamido)-4-methylphenyl]benzamide
CID 59632538
N-tert-butyl-3-[[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoyl]amino]benzamide
CID 68656295
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2,6-difluorophenyl)benzamide
CID 59633208

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide (CID 59631838) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide is CC(C)Oc1ccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)cc1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide?
The InChIKey is MCVSIVOFTVLCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c1-16(2)35-20-13-11-19(12-14-20)31-25(34)18-9-7-17(8-10-18)23-15-24(26(28,29)30)32-33(23)22-6-4-3-5-21(22)27/h3-16H,1-2H3,(H,31,34).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide has a molecular weight of 499.92 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 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-propan-2-yloxyphenyl)benzamide is sourced from PubChem (CID 59631838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).