2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide

C25H20Cl5N3O2 — CID 122617818

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide (PubChem CID 122617818) has the molecular formula C25H20Cl5N3O2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide
• PubChem CID: 122617818
• Molecular Formula: C25H20Cl5N3O2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 569.00
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide
• SMILES: CN(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/C25H20Cl5N3O2/c1-33(2)18-6-3-16(4-7-18)31-23(34)19-12-17(5-8-20(19)28)32-24(35)22-21(25(22,29)30)13-9-14(26)11-15(27)10-13/h3-12,21-22H,1-2H3,(H,31,34)(H,32,35)/t21-,22+/m1/s1
• InChIKey: INMFFJDUOQJPEC-YADHBBJMSA-N
• XLogP: 7.49
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide (CID 122617818) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide is CN(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-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide?

The InChIKey is INMFFJDUOQJPEC-YADHBBJMSA-N. The full InChI is InChI=1S/C25H20Cl5N3O2/c1-33(2)18-6-3-16(4-7-18)31-23(34)19-12-17(5-8-20(19)28)32-24(35)22-21(25(22,29)30)13-9-14(26)11-15(27)10-13/h3-12,21-22H,1-2H3,(H,31,34)(H,32,35)/t21-,22+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide has a molecular weight of 571.72 g/mol, XLogP of 7.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]-N-[4-(dimethylamino)phenyl]benzamide is sourced from PubChem (CID 122617818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).