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

C21H18ClF3N2O — CID 155526212

IUPAC1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N2O/c1-13-10-19(14(2)27(13)18-8-6-17(22)7-9-18)20(28)26-12-15-4-3-5-16(11-15)21(23,24)25/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyIVMZWMSQBJPXSS-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.70
Rot. Bonds4

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

1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 155526212) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID155526212
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClF3N2O/c1-13-10-19(14(2)27(13)18-8-6-17(22)7-9-18)20(28)26-12-15-4-3-5-16(11-15)21(23,24)25/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyIVMZWMSQBJPXSS-UHFFFAOYSA-N
XLogP5.70
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.70
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide (CID 155526212) is 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is IVMZWMSQBJPXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-13-10-19(14(2)27(13)18-8-6-17(22)7-9-18)20(28)26-12-15-4-3-5-16(11-15)21(23,24)25/h3-11H,12H2,1-2H3,(H,26,28).
What are the key properties of 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide?
1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 406.84 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 155526212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).