2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide

C24H13Cl3F6N2O2 — CID 122618392

About 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide

2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide (PubChem CID 122618392) has the molecular formula C24H13Cl3F6N2O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
• PubChem CID: 122618392
• Molecular Formula: C24H13Cl3F6N2O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 579.99
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide
• SMILES: O=C(Nc1ccc(F)cc1F)c1cc(NC(=O)C2C(c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C24H13Cl3F6N2O2/c25-15-4-3-12(9-13(15)21(36)35-18-6-2-11(28)8-17(18)30)34-22(37)20-19(23(20,26)27)10-1-5-16(29)14(7-10)24(31,32)33/h1-9,19-20H,(H,34,37)(H,35,36)
• InChIKey: SIOOJAISDQKKBC-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	7.55
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-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide (CID 122618392) is 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide is O=C(Nc1ccc(F)cc1F)c1cc(NC(=O)C2C(c3ccc(F)c(C(F)(F)F)c3)C2(Cl)Cl)ccc1Cl.

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

The InChIKey is SIOOJAISDQKKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl3F6N2O2/c25-15-4-3-12(9-13(15)21(36)35-18-6-2-11(28)8-17(18)30)34-22(37)20-19(23(20,26)27)10-1-5-16(29)14(7-10)24(31,32)33/h1-9,19-20H,(H,34,37)(H,35,36).

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

2-chloro-5-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide has a molecular weight of 581.73 g/mol, XLogP of 7.55, 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-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 122618392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).