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

C23H12Cl6F2N2O2 — CID 122617858

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide (PubChem CID 122617858) has the molecular formula C23H12Cl6F2N2O2 and a molecular weight of 599.08 g/mol. Its IUPAC name is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
• PubChem CID: 122617858
• Molecular Formula: C23H12Cl6F2N2O2
• Molecular Weight: 599.08 g/mol
• Exact Mass: 595.90
• IUPAC Name: 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1F)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C23H12Cl6F2N2O2/c24-13-3-2-11(8-12(13)21(34)33-17-4-1-10(30)7-16(17)31)32-22(35)19-18(23(19,28)29)9-5-14(25)20(27)15(26)6-9/h1-8,18-19H,(H,32,35)(H,33,34)/t18-,19+/m1/s1
• InChIKey: CYOHCXRGYALPLH-MOPGFXCFSA-N
• XLogP: 8.36
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	8.36
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide (CID 122617858) is 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide is O=C(Nc1ccc(F)cc1F)c1cc(NC(=O)[C@@H]2[C@@H](c3cc(Cl)c(Cl)c(Cl)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is CYOHCXRGYALPLH-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H12Cl6F2N2O2/c24-13-3-2-11(8-12(13)21(34)33-17-4-1-10(30)7-16(17)31)32-22(35)19-18(23(19,28)29)9-5-14(25)20(27)15(26)6-9/h1-8,18-19H,(H,32,35)(H,33,34)/t18-,19+/m1/s1.

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

2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide has a molecular weight of 599.08 g/mol, XLogP of 8.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[(1S,3S)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 122617858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).