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

C24H17Cl6N3O2 — CID 122617892

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

N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122617892) has the molecular formula C24H17Cl6N3O2 and a molecular weight of 592.14 g/mol. Its IUPAC name is N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122617892
• Molecular Formula: C24H17Cl6N3O2
• Molecular Weight: 592.14 g/mol
• Exact Mass: 588.95
• IUPAC Name: N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1cc(N)ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H17Cl6N3O2/c1-10-6-12(31)2-5-18(10)33-22(34)14-9-13(3-4-15(14)25)32-23(35)20-19(24(20,29)30)11-7-16(26)21(28)17(27)8-11/h2-9,19-20H,31H2,1H3,(H,32,35)(H,33,34)/t19-,20+/m0/s1
• InChIKey: VKURKIANXYUUQM-VQTJNVASSA-N
• XLogP: 7.97
• 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	592.14
LogP ≤ 5	7.97
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122617892) is N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

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

The canonical SMILES for N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Cc1cc(N)ccc1NC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is VKURKIANXYUUQM-VQTJNVASSA-N. The full InChI is InChI=1S/C24H17Cl6N3O2/c1-10-6-12(31)2-5-18(10)33-22(34)14-9-13(3-4-15(14)25)32-23(35)20-19(24(20,29)30)11-7-16(26)21(28)17(27)8-11/h2-9,19-20H,31H2,1H3,(H,32,35)(H,33,34)/t19-,20+/m0/s1.

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

N-(4-amino-2-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 592.14 g/mol, XLogP of 7.97, 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-methylphenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122617892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).