2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide

C21H11Cl4F9N2O2 — CID 134418376

About 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide

2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide (PubChem CID 134418376) has the molecular formula C21H11Cl4F9N2O2 and a molecular weight of 636.12 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 134418376
• Molecular Formula: C21H11Cl4F9N2O2
• Molecular Weight: 636.12 g/mol
• Exact Mass: 633.94
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide
• SMILES: O=C(NCC(F)(F)C(F)(F)F)c1cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C21H11Cl4F9N2O2/c22-11-3-7(1-2-12(11)26)13-14(19(13,24)25)17(38)36-8-4-9(15(23)10(5-8)20(29,30)31)16(37)35-6-18(27,28)21(32,33)34/h1-5,13-14H,6H2,(H,35,37)(H,36,38)
• InChIKey: UCJFCYFINCRSDW-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.12
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide (CID 134418376) is 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide is O=C(NCC(F)(F)C(F)(F)F)c1cc(NC(=O)C2C(c3ccc(F)c(Cl)c3)C2(Cl)Cl)cc(C(F)(F)F)c1Cl.

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

The InChIKey is UCJFCYFINCRSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl4F9N2O2/c22-11-3-7(1-2-12(11)26)13-14(19(13,24)25)17(38)36-8-4-9(15(23)10(5-8)20(29,30)31)16(37)35-6-18(27,28)21(32,33)34/h1-5,13-14H,6H2,(H,35,37)(H,36,38).

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

2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide has a molecular weight of 636.12 g/mol, XLogP of 7.60, 6 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-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134418376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).