N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H18ClF3N2O — CID 59808047

IUPACN-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C21H18ClF3N2O/c1-12-7-6-9-17(22)19(12)26-20(28)15-11-13(2)27(14(15)3)18-10-5-4-8-16(18)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyUBKCWWUYXSXWFC-UHFFFAOYSA-N
MW406.84 g/mol
LogP6.33
Rot. Bonds3

About N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808047) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59808047
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC NameN-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C21H18ClF3N2O/c1-12-7-6-9-17(22)19(12)26-20(28)15-11-13(2)27(14(15)3)18-10-5-4-8-16(18)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyUBKCWWUYXSXWFC-UHFFFAOYSA-N
XLogP6.33
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808178
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
N-(1,3-benzothiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11640266
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
2,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808101
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808227
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807758
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808047) is N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is UBKCWWUYXSXWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-12-7-6-9-17(22)19(12)26-20(28)15-11-13(2)27(14(15)3)18-10-5-4-8-16(18)21(23,24)25/h4-11H,1-3H3,(H,26,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).