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

C21H18ClF3N2O — CID 59807618

IUPACN-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)ccc1Cl
InChIInChI=1S/C21H18ClF3N2O/c1-12-10-15(8-9-18(12)22)26-20(28)16-11-13(2)27(14(16)3)19-7-5-4-6-17(19)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyNLDDTHBWLOUDEO-UHFFFAOYSA-N
MW406.84 g/mol
LogP6.33
Rot. Bonds3

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

N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807618) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807618
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC NameN-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)ccc1Cl
InChIInChI=1S/C21H18ClF3N2O/c1-12-10-15(8-9-18(12)22)26-20(28)16-11-13(2)27(14(16)3)19-7-5-4-6-17(19)21(23,24)25/h4-11H,1-3H3,(H,26,28)
InChIKeyNLDDTHBWLOUDEO-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

2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11710766
n-(2-(4-(3-Chloro-2-methylphenyl)piperazin-1-yl)ethyl)-1,2-dimethyl-5-phenyl-1h-pyrrole-3-carboxamide
CID 46927928
N-(3-chloro-4-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807625
2,5-dimethyl-N-naphthalen-1-yl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808080
2-Chloro-N-[5-(3,4-diacetyl-2,5-dimethyl-pyrrol-1-yl)-2-methyl-phenyl]-benzamide
CID 1147071
2,5-dimethyl-N-(4-methylphenyl)-1-phenylpyrrole-3-carboxamide
CID 2368804
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)-3-pyrrolecarboxamide
CID 2423054
N-(4-chlorophenyl)-2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxamide
CID 2742284
N-(4-chloro-3-(phenylcarbamoyl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 45485735
N-(4-chloro-3-(1H-indol-2-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 45485794
1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 155526212
2-methyl-1-[3-(methylamino)propyl]-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 66575133

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807618) is N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)ccc1Cl.
What is the InChIKey of N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is NLDDTHBWLOUDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-12-10-15(8-9-18(12)22)26-20(28)16-11-13(2)27(14(16)3)19-7-5-4-6-17(19)21(23,24)25/h4-11H,1-3H3,(H,26,28).
What are the key properties of N-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(4-chloro-3-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-(4-chloro-3-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).