2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide

C23H19Cl4FN2O3 — CID 122615409

About 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide (PubChem CID 122615409) has the molecular formula C23H19Cl4FN2O3 and a molecular weight of 532.23 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide
• PubChem CID: 122615409
• Molecular Formula: C23H19Cl4FN2O3
• Molecular Weight: 532.23 g/mol
• Exact Mass: 530.01
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide
• SMILES: O=C1CCC(NC(=O)c2cc(NC(=O)C3C(c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1
• InChI: InChI=1S/C23H19Cl4FN2O3/c24-16-7-4-13(10-15(16)21(32)29-12-2-5-14(31)6-3-12)30-22(33)20-19(23(20,26)27)11-1-8-18(28)17(25)9-11/h1,4,7-10,12,19-20H,2-3,5-6H2,(H,29,32)(H,30,33)
• InChIKey: YQRNHPLYLGOJKJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.23
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide (CID 122615409) is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide.

What is the SMILES notation for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide?

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide is O=C1CCC(NC(=O)c2cc(NC(=O)C3C(c4ccc(F)c(Cl)c4)C3(Cl)Cl)ccc2Cl)CC1.

What is the InChIKey of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide?

The InChIKey is YQRNHPLYLGOJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl4FN2O3/c24-16-7-4-13(10-15(16)21(32)29-12-2-5-14(31)6-3-12)30-22(33)20-19(23(20,26)27)11-1-8-18(28)17(25)9-11/h1,4,7-10,12,19-20H,2-3,5-6H2,(H,29,32)(H,30,33).

What are the key properties of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide?

2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide has a molecular weight of 532.23 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(4-oxocyclohexyl)benzamide is sourced from PubChem (CID 122615409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).