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

C28H23F3N2O2 — CID 59807758

IUPACN-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1ccc(C(=O)c2ccccc2)c(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)c1
InChIInChI=1S/C28H23F3N2O2/c1-17-13-14-21(26(34)20-9-5-4-6-10-20)24(15-17)32-27(35)22-16-18(2)33(19(22)3)25-12-8-7-11-23(25)28(29,30)31/h4-16H,1-3H3,(H,32,35)
InChIKeyQQDXPNXFBNYGKK-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.90
Rot. Bonds5

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

N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807758) has the molecular formula C28H23F3N2O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807758
Molecular FormulaC28H23F3N2O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC NameN-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1ccc(C(=O)c2ccccc2)c(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)c1
InChIInChI=1S/C28H23F3N2O2/c1-17-13-14-21(26(34)20-9-5-4-6-10-20)24(15-17)32-27(35)22-16-18(2)33(19(22)3)25-12-8-7-11-23(25)28(29,30)31/h4-16H,1-3H3,(H,32,35)
InChIKeyQQDXPNXFBNYGKK-UHFFFAOYSA-N
XLogP6.90
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
N-(2-chloro-5-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808178
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808047
N-(1,3-benzothiazol-2-yl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11640266
2,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808227
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808024
4-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
CID 174531925
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807758) is N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1ccc(C(=O)c2ccccc2)c(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)c1.
What is the InChIKey of N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is QQDXPNXFBNYGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O2/c1-17-13-14-21(26(34)20-9-5-4-6-10-20)24(15-17)32-27(35)22-16-18(2)33(19(22)3)25-12-8-7-11-23(25)28(29,30)31/h4-16H,1-3H3,(H,32,35).
What are the key properties of N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).