N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide

C26H24F3N3O — CID 10049485

IUPACN-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide
SMILESCn1cc(C(=O)N/C(=C(/C#N)c2ccc(-c3ccccc3)cc2)C(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N3O/c1-25(2,3)23(31-24(33)21-15-32(4)16-22(21)26(27,28)29)20(14-30)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16H,1-4H3,(H,31,33)/b23-20-
InChIKeyAIPMYUMNJAGLLR-ATJXCDBQSA-N
MW451.49 g/mol
LogP6.42
Rot. Bonds4

About N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide

N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide (PubChem CID 10049485) has the molecular formula C26H24F3N3O and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide
PubChem CID10049485
Molecular FormulaC26H24F3N3O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC NameN-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide
SMILESCn1cc(C(=O)N/C(=C(/C#N)c2ccc(-c3ccccc3)cc2)C(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N3O/c1-25(2,3)23(31-24(33)21-15-32(4)16-22(21)26(27,28)29)20(14-30)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16H,1-4H3,(H,31,33)/b23-20-
InChIKeyAIPMYUMNJAGLLR-ATJXCDBQSA-N
XLogP6.42
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide?
The IUPAC name of N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide (CID 10049485) is N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide is Cn1cc(C(=O)N/C(=C(/C#N)c2ccc(-c3ccccc3)cc2)C(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide?
The InChIKey is AIPMYUMNJAGLLR-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H24F3N3O/c1-25(2,3)23(31-24(33)21-15-32(4)16-22(21)26(27,28)29)20(14-30)19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16H,1-4H3,(H,31,33)/b23-20-.
What are the key properties of N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide?
N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 10049485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).