2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C23H23F3N2O — CID 59808020

IUPAC2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H23F3N2O/c1-4-7-17-10-12-18(13-11-17)27-22(29)19-14-15(2)28(16(19)3)21-9-6-5-8-20(21)23(24,25)26/h5-6,8-14H,4,7H2,1-3H3,(H,27,29)
InChIKeyLFMBHLFBAAGKRX-UHFFFAOYSA-N
MW400.44 g/mol
LogP6.32
Rot. Bonds5

About 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808020) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59808020
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC Name2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCCCc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H23F3N2O/c1-4-7-17-10-12-18(13-11-17)27-22(29)19-14-15(2)28(16(19)3)21-9-6-5-8-20(21)23(24,25)26/h5-6,8-14H,4,7H2,1-3H3,(H,27,29)
InChIKeyLFMBHLFBAAGKRX-UHFFFAOYSA-N
XLogP6.32
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.32
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

2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
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
2,5-dimethyl-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807690
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
ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 59808008
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
N-[3-(dimethylamino)-4-(dimethylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807776
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808047
N-(2-benzoyl-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807758

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808020) is 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CCCc1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is LFMBHLFBAAGKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-4-7-17-10-12-18(13-11-17)27-22(29)19-14-15(2)28(16(19)3)21-9-6-5-8-20(21)23(24,25)26/h5-6,8-14H,4,7H2,1-3H3,(H,27,29).
What are the key properties of 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).