N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C21H19ClFN3O — CID 6381576

IUPACN-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESC/C(=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFN3O/c1-13-12-20(15(3)26(13)19-10-8-18(23)9-11-19)21(27)25-24-14(2)16-4-6-17(22)7-5-16/h4-12H,1-3H3,(H,25,27)/b24-14-
InChIKeyDVAXQDKFDIKEOF-OYKKKHCWSA-N
MW383.85 g/mol
LogP5.04
Rot. Bonds4

About N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 6381576) has the molecular formula C21H19ClFN3O and a molecular weight of 383.85 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID6381576
Molecular FormulaC21H19ClFN3O
Molecular Weight383.85 g/mol
Exact Mass383.12
IUPAC NameN-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESC/C(=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClFN3O/c1-13-12-20(15(3)26(13)19-10-8-18(23)9-11-19)21(27)25-24-14(2)16-4-6-17(22)7-5-16/h4-12H,1-3H3,(H,25,27)/b24-14-
InChIKeyDVAXQDKFDIKEOF-OYKKKHCWSA-N
XLogP5.04
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.85
LogP ≤ 55.04
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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Related Compounds

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 6057669
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-hydroxybenzamide
CID 3386192
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
2-[(4-chlorobenzoyl)amino]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]benzamide
CID 6088613
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-methoxybenzamide
CID 4550766
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4848808
2,4-dichloro-N-[1-(4-chlorophenyl)ethylideneamino]benzamide
CID 904479
2,5-dimethyl-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]-1-phenylpyrrole-3-carboxamide
CID 7929423
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3,4,5-trihydroxybenzamide
CID 6089848
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-(2-fluorophenyl)ethylideneamino]benzamide
CID 16553532
1-(4-chlorophenyl)-2,5-dimethyl-N'-(4-methylsulfonylbenzoyl)pyrrole-3-carbohydrazide
CID 52711613

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 6381576) is N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is C/C(=N/NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is DVAXQDKFDIKEOF-OYKKKHCWSA-N. The full InChI is InChI=1S/C21H19ClFN3O/c1-13-12-20(15(3)26(13)19-10-8-18(23)9-11-19)21(27)25-24-14(2)16-4-6-17(22)7-5-16/h4-12H,1-3H3,(H,25,27)/b24-14-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 383.85 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 6381576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).