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

C23H23F3N2O — CID 59808050

IUPACN-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C23H23F3N2O/c1-4-27(15-18-10-6-5-7-11-18)22(29)19-14-16(2)28(17(19)3)21-13-9-8-12-20(21)23(24,25)26/h5-14H,4,15H2,1-3H3
InChIKeyFMCCJYAXGARAJF-UHFFFAOYSA-N
MW400.44 g/mol
LogP5.78
Rot. Bonds5

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

N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808050) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59808050
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC NameN-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C23H23F3N2O/c1-4-27(15-18-10-6-5-7-11-18)22(29)19-14-16(2)28(17(19)3)21-13-9-8-12-20(21)23(24,25)26/h5-14H,4,15H2,1-3H3
InChIKeyFMCCJYAXGARAJF-UHFFFAOYSA-N
XLogP5.78
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid
CID 142762426
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807955
N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11561076
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-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807590
N-ethyl-N-(2-hydroxyethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 78855060
2,5-dimethyl-N-(2-thiophen-2-ylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807847
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
N-benzyl-N-ethyl-4-fluoro-2-methylbenzamide
CID 115745298

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808050) is N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCN(Cc1ccccc1)C(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is FMCCJYAXGARAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-4-27(15-18-10-6-5-7-11-18)22(29)19-14-16(2)28(17(19)3)21-13-9-8-12-20(21)23(24,25)26/h5-14H,4,15H2,1-3H3.
What are the key properties of N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).