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

C27H21F3N2O2 — CID 59807841

IUPACN-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F3N2O2/c1-17-15-22(18(2)32(17)24-14-7-6-13-23(24)27(28,29)30)26(34)31-21-12-8-11-20(16-21)25(33)19-9-4-3-5-10-19/h3-16H,1-2H3,(H,31,34)
InChIKeyMZYDPLKHGMKXQU-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.60
Rot. Bonds5

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

N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807841) has the molecular formula C27H21F3N2O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807841
Molecular FormulaC27H21F3N2O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC NameN-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F3N2O2/c1-17-15-22(18(2)32(17)24-14-7-6-13-23(24)27(28,29)30)26(34)31-21-12-8-11-20(16-21)25(33)19-9-4-3-5-10-19/h3-16H,1-2H3,(H,31,34)
InChIKeyMZYDPLKHGMKXQU-UHFFFAOYSA-N
XLogP6.60
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.60
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-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807758
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808101
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808047
N-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807797
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808190
N-[3-(dimethylamino)-4-(dimethylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807776

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807841) is N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is MZYDPLKHGMKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O2/c1-17-15-22(18(2)32(17)24-14-7-6-13-23(24)27(28,29)30)26(34)31-21-12-8-11-20(16-21)25(33)19-9-4-3-5-10-19/h3-16H,1-2H3,(H,31,34).
What are the key properties of N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).