2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

C25H15Cl5FN3O2 — CID 122617926

About 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide

2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 122617926) has the molecular formula C25H15Cl5FN3O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• PubChem CID: 122617926
• Molecular Formula: C25H15Cl5FN3O2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 582.96
• IUPAC Name: 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
• SMILES: Cc1cc(F)c(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C#N)c1
• InChI: InChI=1S/C25H15Cl5FN3O2/c1-11-4-13(10-32)22(19(31)5-11)34-23(35)17-9-16(2-3-18(17)28)33-24(36)21-20(25(21,29)30)12-6-14(26)8-15(27)7-12/h2-9,20-21H,1H3,(H,33,36)(H,34,35)/t20-,21+/m1/s1
• InChIKey: DPHRQQSCWZTJDT-RTWAWAEBSA-N
• XLogP: 7.74
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The IUPAC name of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide (CID 122617926) is 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide.

What is the SMILES notation for 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The canonical SMILES for 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is Cc1cc(F)c(NC(=O)c2cc(NC(=O)[C@@H]3[C@@H](c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)c(C#N)c1.

What is the InChIKey of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

The InChIKey is DPHRQQSCWZTJDT-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H15Cl5FN3O2/c1-11-4-13(10-32)22(19(31)5-11)34-23(35)17-9-16(2-3-18(17)28)33-24(36)21-20(25(21,29)30)12-6-14(26)8-15(27)7-12/h2-9,20-21H,1H3,(H,33,36)(H,34,35)/t20-,21+/m1/s1.

What are the key properties of 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide?

2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 585.68 g/mol, XLogP of 7.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-cyano-6-fluoro-4-methylphenyl)-5-[[(1S,3S)-2,2-dichloro-3-(3,5-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 122617926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).