1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide

C23H22FN3O — CID 6901562

IUPAC1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide
SMILESCC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H22FN3O/c1-16(13-19-7-5-4-6-8-19)15-25-26-23(28)22-14-17(2)27(18(22)3)21-11-9-20(24)10-12-21/h4-15H,1-3H3,(H,26,28)/b16-13-,25-15+
InChIKeyKMEQFMNULCMMTG-YIYUENNCSA-N
MW375.45 g/mol
LogP5.05
Rot. Bonds5

About 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide

1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide (PubChem CID 6901562) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide
PubChem CID6901562
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide
SMILESCC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C23H22FN3O/c1-16(13-19-7-5-4-6-8-19)15-25-26-23(28)22-14-17(2)27(18(22)3)21-11-9-20(24)10-12-21/h4-15H,1-3H3,(H,26,28)/b16-13-,25-15+
InChIKeyKMEQFMNULCMMTG-YIYUENNCSA-N
XLogP5.05
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.05
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 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide (CID 6901562) is 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide is CC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide?
The InChIKey is KMEQFMNULCMMTG-YIYUENNCSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-16(13-19-7-5-4-6-8-19)15-25-26-23(28)22-14-17(2)27(18(22)3)21-11-9-20(24)10-12-21/h4-15H,1-3H3,(H,26,28)/b16-13-,25-15+.
What are the key properties of 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide?
1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2,5-dimethyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]pyrrole-3-carboxamide is sourced from PubChem (CID 6901562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).