2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

C20H15Cl6FN2O2 — CID 140860308

About 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide

2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 140860308) has the molecular formula C20H15Cl6FN2O2 and a molecular weight of 547.07 g/mol. Its IUPAC name is 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140860308
• Molecular Formula: C20H15Cl6FN2O2
• Molecular Weight: 547.07 g/mol
• Exact Mass: 543.92
• IUPAC Name: 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: O=C(NCCCCl)c1c(Cl)ccc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)c1Cl
• InChI: InChI=1S/C20H15Cl6FN2O2/c21-6-1-7-28-18(30)14-10(22)3-5-13(17(14)24)29-19(31)16-15(20(16,25)26)9-2-4-12(27)11(23)8-9/h2-5,8,15-16H,1,6-7H2,(H,28,30)(H,29,31)/t15-,16+/m0/s1
• InChIKey: UMXSCAFSVWLKNS-JKSUJKDBSA-N
• XLogP: 6.67
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.07
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 140860308) is 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is O=C(NCCCCl)c1c(Cl)ccc(NC(=O)[C@H]2[C@H](c3ccc(F)c(Cl)c3)C2(Cl)Cl)c1Cl.

What is the InChIKey of 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is UMXSCAFSVWLKNS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H15Cl6FN2O2/c21-6-1-7-28-18(30)14-10(22)3-5-13(17(14)24)29-19(31)16-15(20(16,25)26)9-2-4-12(27)11(23)8-9/h2-5,8,15-16H,1,6-7H2,(H,28,30)(H,29,31)/t15-,16+/m0/s1.

What are the key properties of 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide?

2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 547.07 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-(3-chloropropyl)-3-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140860308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).