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

C25H20Cl5N3O2 — CID 140859901

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

N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 140859901) has the molecular formula C25H20Cl5N3O2 and a molecular weight of 571.72 g/mol. Its IUPAC name is N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 140859901
• Molecular Formula: C25H20Cl5N3O2
• Molecular Weight: 571.72 g/mol
• Exact Mass: 569.00
• IUPAC Name: N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1cc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)cc1N
• InChI: InChI=1S/C25H20Cl5N3O2/c1-11-6-20(12(2)5-19(11)31)33-23(34)17-10-16(3-4-18(17)28)32-24(35)22-21(25(22,29)30)13-7-14(26)9-15(27)8-13/h3-10,21-22H,31H2,1-2H3,(H,32,35)(H,33,34)/t21-,22+/m0/s1
• InChIKey: FTZRUKBWKNLNBR-FCHUYYIVSA-N
• XLogP: 7.62
• TPSA: 84.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 140859901) is N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Cc1cc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C)cc1N.

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

The InChIKey is FTZRUKBWKNLNBR-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H20Cl5N3O2/c1-11-6-20(12(2)5-19(11)31)33-23(34)17-10-16(3-4-18(17)28)32-24(35)22-21(25(22,29)30)13-7-14(26)9-15(27)8-13/h3-10,21-22H,31H2,1-2H3,(H,32,35)(H,33,34)/t21-,22+/m0/s1.

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

N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 571.72 g/mol, XLogP of 7.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-2,5-dimethylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 140859901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).