4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide

C24H14Cl2F7N3O3 — CID 149003931

IUPAC4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide
SMILESO=C(CNC(=O)c1ccc(C(=O)/N=C(/c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C24H14Cl2F7N3O3/c25-16-7-11(8-17(26)19(16)27)20(24(31,32)33)36-22(39)15-6-5-14(12-3-1-2-4-13(12)15)21(38)34-9-18(37)35-10-23(28,29)30/h1-8H,9-10H2,(H,34,38)(H,35,37)/b36-20-
InChIKeyQAEXFLGNKGUPOF-QJOVZPHJSA-N
MW596.29 g/mol
LogP5.89
Rot. Bonds6

About 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide

4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide (PubChem CID 149003931) has the molecular formula C24H14Cl2F7N3O3 and a molecular weight of 596.29 g/mol. Its IUPAC name is 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide
PubChem CID149003931
Molecular FormulaC24H14Cl2F7N3O3
Molecular Weight596.29 g/mol
Exact Mass595.03
IUPAC Name4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide
SMILESO=C(CNC(=O)c1ccc(C(=O)/N=C(/c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F
InChIInChI=1S/C24H14Cl2F7N3O3/c25-16-7-11(8-17(26)19(16)27)20(24(31,32)33)36-22(39)15-6-5-14(12-3-1-2-4-13(12)15)21(38)34-9-18(37)35-10-23(28,29)30/h1-8H,9-10H2,(H,34,38)(H,35,37)/b36-20-
InChIKeyQAEXFLGNKGUPOF-QJOVZPHJSA-N
XLogP5.89
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.29
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide 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 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide?
The IUPAC name of 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide (CID 149003931) is 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide is O=C(CNC(=O)c1ccc(C(=O)/N=C(/c2cc(Cl)c(F)c(Cl)c2)C(F)(F)F)c2ccccc12)NCC(F)(F)F.
What is the InChIKey of 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide?
The InChIKey is QAEXFLGNKGUPOF-QJOVZPHJSA-N. The full InChI is InChI=1S/C24H14Cl2F7N3O3/c25-16-7-11(8-17(26)19(16)27)20(24(31,32)33)36-22(39)15-6-5-14(12-3-1-2-4-13(12)15)21(38)34-9-18(37)35-10-23(28,29)30/h1-8H,9-10H2,(H,34,38)(H,35,37)/b36-20-.
What are the key properties of 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide?
4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide has a molecular weight of 596.29 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3,5-dichloro-4-fluorophenyl)-2,2,2-trifluoroethylidene]-1-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1,4-dicarboxamide is sourced from PubChem (CID 149003931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).