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

C21H18F3N3O — CID 2368371

IUPAC2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18F3N3O/c1-14-11-19(15(2)27(14)18-9-4-3-5-10-18)20(28)26-25-13-16-7-6-8-17(12-16)21(22,23)24/h3-13H,1-2H3,(H,26,28)
InChIKeyVGLVNBDDOJBJPT-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.88
Rot. Bonds4

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

2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide (PubChem CID 2368371) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide
PubChem CID2368371
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H18F3N3O/c1-14-11-19(15(2)27(14)18-9-4-3-5-10-18)20(28)26-25-13-16-7-6-8-17(12-16)21(22,23)24/h3-13H,1-2H3,(H,26,28)
InChIKeyVGLVNBDDOJBJPT-UHFFFAOYSA-N
XLogP4.88
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide (CID 2368371) is 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide is Cc1cc(C(=O)NN=Cc2cccc(C(F)(F)F)c2)c(C)n1-c1ccccc1.
What is the InChIKey of 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide?
The InChIKey is VGLVNBDDOJBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-14-11-19(15(2)27(14)18-9-4-3-5-10-18)20(28)26-25-13-16-7-6-8-17(12-16)21(22,23)24/h3-13H,1-2H3,(H,26,28).
What are the key properties of 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide?
2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyrrole-3-carboxamide is sourced from PubChem (CID 2368371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).