2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide

C27H24Cl5N3O3 — CID 134418201

About 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide

2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide (PubChem CID 134418201) has the molecular formula C27H24Cl5N3O3 and a molecular weight of 615.77 g/mol. Its IUPAC name is 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide
• PubChem CID: 134418201
• Molecular Formula: C27H24Cl5N3O3
• Molecular Weight: 615.77 g/mol
• Exact Mass: 613.03
• IUPAC Name: 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide
• SMILES: COCCNc1ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)c1
• InChI: InChI=1S/C27H24Cl5N3O3/c1-14-9-18(33-7-8-38-2)4-6-22(14)35-25(36)20-13-19(3-5-21(20)30)34-26(37)24-23(27(24,31)32)15-10-16(28)12-17(29)11-15/h3-6,9-13,23-24,33H,7-8H2,1-2H3,(H,34,37)(H,35,36)/t23-,24?/m0/s1
• InChIKey: PCQZEHSKTUNCCI-UXMRNZNESA-N
• XLogP: 7.79
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide (CID 134418201) is 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide is COCCNc1ccc(NC(=O)c2cc(NC(=O)C3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)c1.

What is the InChIKey of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide?

The InChIKey is PCQZEHSKTUNCCI-UXMRNZNESA-N. The full InChI is InChI=1S/C27H24Cl5N3O3/c1-14-9-18(33-7-8-38-2)4-6-22(14)35-25(36)20-13-19(3-5-21(20)30)34-26(37)24-23(27(24,31)32)15-10-16(28)12-17(29)11-15/h3-6,9-13,23-24,33H,7-8H2,1-2H3,(H,34,37)(H,35,36)/t23-,24?/m0/s1.

What are the key properties of 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide?

2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide has a molecular weight of 615.77 g/mol, XLogP of 7.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(2-methoxyethylamino)-2-methylphenyl]benzamide is sourced from PubChem (CID 134418201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).