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

C23H13Cl6FN2O2 — CID 122617383

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (PubChem CID 122617383) has the molecular formula C23H13Cl6FN2O2 and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• PubChem CID: 122617383
• Molecular Formula: C23H13Cl6FN2O2
• Molecular Weight: 581.09 g/mol
• Exact Mass: 577.91
• IUPAC Name: 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)cc3Cl)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H13Cl6FN2O2/c24-15-6-5-12(7-14(15)21(33)31-11-3-1-10(30)2-4-11)32-22(34)20-19(23(20,28)29)13-8-17(26)18(27)9-16(13)25/h1-9,19-20H,(H,31,33)(H,32,34)/t19-,20+/m0/s1
• InChIKey: LKOAVWHRYPOGHP-VQTJNVASSA-N
• XLogP: 8.22
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide (CID 122617383) is 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is O=C(Nc1ccc(F)cc1)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)c(Cl)cc3Cl)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is LKOAVWHRYPOGHP-VQTJNVASSA-N. The full InChI is InChI=1S/C23H13Cl6FN2O2/c24-15-6-5-12(7-14(15)21(33)31-11-3-1-10(30)2-4-11)32-22(34)20-19(23(20,28)29)13-8-17(26)18(27)9-16(13)25/h1-9,19-20H,(H,31,33)(H,32,34)/t19-,20+/m0/s1.

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

2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 581.09 g/mol, XLogP of 8.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(2,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 122617383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).