2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide

C26H26Cl3F2N3O3 — CID 138653754

About 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide

2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide (PubChem CID 138653754) has the molecular formula C26H26Cl3F2N3O3 and a molecular weight of 572.87 g/mol. Its IUPAC name is 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide
• PubChem CID: 138653754
• Molecular Formula: C26H26Cl3F2N3O3
• Molecular Weight: 572.87 g/mol
• Exact Mass: 571.10
• IUPAC Name: 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide
• SMILES: Cc1cc(Cl)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)NC4(C(=O)NCC(C)(F)F)CC4)c3)C2(C)Cl)c1
• InChI: InChI=1S/C26H26Cl3F2N3O3/c1-13-8-14(10-15(27)9-13)19-20(25(19,3)29)22(36)33-16-4-5-18(28)17(11-16)21(35)34-26(6-7-26)23(37)32-12-24(2,30)31/h4-5,8-11,19-20H,6-7,12H2,1-3H3,(H,32,37)(H,33,36)(H,34,35)
• InChIKey: MPTKERGVFVFBJH-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
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-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide?

The IUPAC name of 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide (CID 138653754) is 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide?

The canonical SMILES for 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide is Cc1cc(Cl)cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)NC4(C(=O)NCC(C)(F)F)CC4)c3)C2(C)Cl)c1.

What is the InChIKey of 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide?

The InChIKey is MPTKERGVFVFBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3F2N3O3/c1-13-8-14(10-15(27)9-13)19-20(25(19,3)29)22(36)33-16-4-5-18(28)17(11-16)21(35)34-26(6-7-26)23(37)32-12-24(2,30)31/h4-5,8-11,19-20H,6-7,12H2,1-3H3,(H,32,37)(H,33,36)(H,34,35).

What are the key properties of 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide?

2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide has a molecular weight of 572.87 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropanecarbonyl]amino]-N-[1-(2,2-difluoropropylcarbamoyl)cyclopropyl]benzamide is sourced from PubChem (CID 138653754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).