N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide

C15H11Cl3N4O2 — CID 164608906

IUPACN-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N4O2/c1-8(21-22-15(24)9-2-4-19-5-3-9)14(23)20-10-6-11(16)13(18)12(17)7-10/h2-7H,1H3,(H,20,23)(H,22,24)/b21-8+
InChIKeyZNXNHHHSWKAQCV-ODCIPOBUSA-N
MW385.64 g/mol
LogP3.79
Rot. Bonds4

About N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 164608906) has the molecular formula C15H11Cl3N4O2 and a molecular weight of 385.64 g/mol. Its IUPAC name is N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID164608906
Molecular FormulaC15H11Cl3N4O2
Molecular Weight385.64 g/mol
Exact Mass383.99
IUPAC NameN-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl3N4O2/c1-8(21-22-15(24)9-2-4-19-5-3-9)14(23)20-10-6-11(16)13(18)12(17)7-10/h2-7H,1H3,(H,20,23)(H,22,24)/b21-8+
InChIKeyZNXNHHHSWKAQCV-ODCIPOBUSA-N
XLogP3.79
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide (CID 164608906) is N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is ZNXNHHHSWKAQCV-ODCIPOBUSA-N. The full InChI is InChI=1S/C15H11Cl3N4O2/c1-8(21-22-15(24)9-2-4-19-5-3-9)14(23)20-10-6-11(16)13(18)12(17)7-10/h2-7H,1H3,(H,20,23)(H,22,24)/b21-8+.
What are the key properties of N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 385.64 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-oxo-1-(3,4,5-trichloroanilino)propan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 164608906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).