2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide

C27H22Cl5N3O4 — CID 122618805

About 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide (PubChem CID 122618805) has the molecular formula C27H22Cl5N3O4 and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide
• PubChem CID: 122618805
• Molecular Formula: C27H22Cl5N3O4
• Molecular Weight: 629.76 g/mol
• Exact Mass: 627.01
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide
• SMILES: COCC(=O)N(C)c1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
• InChI: InChI=1S/C27H22Cl5N3O4/c1-35(22(36)13-39-2)19-6-3-17(4-7-19)33-25(37)20-12-18(5-8-21(20)30)34-26(38)24-23(27(24,31)32)14-9-15(28)11-16(29)10-14/h3-12,23-24H,13H2,1-2H3,(H,33,37)(H,34,38)/t23-,24+/m0/s1
• InChIKey: SPKLRMMHXPSESO-BJKOFHAPSA-N
• XLogP: 7.03
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide?

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide (CID 122618805) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide.

What is the SMILES notation for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide?

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide is COCC(=O)N(C)c1ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1.

What is the InChIKey of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide?

The InChIKey is SPKLRMMHXPSESO-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H22Cl5N3O4/c1-35(22(36)13-39-2)19-6-3-17(4-7-19)33-25(37)20-12-18(5-8-21(20)30)34-26(38)24-23(27(24,31)32)14-9-15(28)11-16(29)10-14/h3-12,23-24H,13H2,1-2H3,(H,33,37)(H,34,38)/t23-,24+/m0/s1.

What are the key properties of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide?

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide has a molecular weight of 629.76 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-[(2-methoxyacetyl)-methylamino]phenyl]benzamide is sourced from PubChem (CID 122618805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).