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

C25H16Cl4FN3O2 — CID 122619409

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

2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide (PubChem CID 122619409) has the molecular formula C25H16Cl4FN3O2 and a molecular weight of 551.23 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
• PubChem CID: 122619409
• Molecular Formula: C25H16Cl4FN3O2
• Molecular Weight: 551.23 g/mol
• Exact Mass: 549.00
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide
• SMILES: CN(C(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(C#N)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C25H16Cl4FN3O2/c1-33(18-5-2-16(30)3-6-18)24(35)19-11-17(4-7-20(19)27)32-23(34)22-21(25(22,28)29)14-8-13(12-31)9-15(26)10-14/h2-11,21-22H,1H3,(H,32,34)
• InChIKey: ZDUKGXLVMHAWGR-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.23
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
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-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide (CID 122619409) is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide is CN(C(=O)c1cc(NC(=O)C2C(c3cc(Cl)cc(C#N)c3)C2(Cl)Cl)ccc1Cl)c1ccc(F)cc1.

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

The InChIKey is ZDUKGXLVMHAWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4FN3O2/c1-33(18-5-2-16(30)3-6-18)24(35)19-11-17(4-7-20(19)27)32-23(34)22-21(25(22,28)29)14-8-13(12-31)9-15(26)10-14/h2-11,21-22H,1H3,(H,32,34).

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

2-chloro-5-[[2,2-dichloro-3-(3-chloro-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide has a molecular weight of 551.23 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 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-5-cyanophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)-N-methylbenzamide is sourced from PubChem (CID 122619409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).