2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C20H15Cl3F4N2O2 — CID 122632736

About 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 122632736) has the molecular formula C20H15Cl3F4N2O2 and a molecular weight of 497.70 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 122632736
• Molecular Formula: C20H15Cl3F4N2O2
• Molecular Weight: 497.70 g/mol
• Exact Mass: 496.01
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: Cc1cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)NCC(F)(F)F)c3)C2(Cl)Cl)ccc1F
• InChI: InChI=1S/C20H15Cl3F4N2O2/c1-9-6-10(2-5-14(9)24)15-16(20(15,22)23)18(31)29-11-3-4-13(21)12(7-11)17(30)28-8-19(25,26)27/h2-7,15-16H,8H2,1H3,(H,28,30)(H,29,31)
• InChIKey: MSURXLBDMNBGRN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.70
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 122632736) is 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C2C(C(=O)Nc3ccc(Cl)c(C(=O)NCC(F)(F)F)c3)C2(Cl)Cl)ccc1F.

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

The InChIKey is MSURXLBDMNBGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3F4N2O2/c1-9-6-10(2-5-14(9)24)15-16(20(15,22)23)18(31)29-11-3-4-13(21)12(7-11)17(30)28-8-19(25,26)27/h2-7,15-16H,8H2,1H3,(H,28,30)(H,29,31).

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

2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 497.70 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 122632736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).