2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide

C20H11Cl3F3N3O3 — CID 88795423

About 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide

2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide (PubChem CID 88795423) has the molecular formula C20H11Cl3F3N3O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide
• PubChem CID: 88795423
• Molecular Formula: C20H11Cl3F3N3O3
• Molecular Weight: 504.68 g/mol
• Exact Mass: 502.98
• IUPAC Name: 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide
• SMILES: O=C(NC(=O)c1ccccc1Cl)NC1=CC=C(c2ncc(C(F)(F)F)cc2Cl)C(Cl)C1=O
• InChI: InChI=1S/C20H11Cl3F3N3O3/c21-12-4-2-1-3-10(12)18(31)29-19(32)28-14-6-5-11(15(23)17(14)30)16-13(22)7-9(8-27-16)20(24,25)26/h1-8,15H,(H2,28,29,31,32)
• InChIKey: XTYGBHIGWPECHS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide?

The IUPAC name of 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide (CID 88795423) is 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide.

What is the SMILES notation for 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide?

The canonical SMILES for 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)NC1=CC=C(c2ncc(C(F)(F)F)cc2Cl)C(Cl)C1=O.

What is the InChIKey of 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide?

The InChIKey is XTYGBHIGWPECHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F3N3O3/c21-12-4-2-1-3-10(12)18(31)29-19(32)28-14-6-5-11(15(23)17(14)30)16-13(22)7-9(8-27-16)20(24,25)26/h1-8,15H,(H2,28,29,31,32).

What are the key properties of 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide?

2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide has a molecular weight of 504.68 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[5-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-oxocyclohexa-1,3-dien-1-yl]carbamoyl]benzamide is sourced from PubChem (CID 88795423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).