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

C20H13Cl4F5N2O2 — CID 122621627

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

2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 122621627) has the molecular formula C20H13Cl4F5N2O2 and a molecular weight of 550.14 g/mol. Its IUPAC name is 2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 122621627
• Molecular Formula: C20H13Cl4F5N2O2
• Molecular Weight: 550.14 g/mol
• Exact Mass: 547.97
• IUPAC Name: 2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: O=C(NCC(F)(F)F)c1cc(NC(=O)C2C(c3ccc(C(F)F)c(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C20H13Cl4F5N2O2/c21-12-4-2-9(6-11(12)17(32)30-7-19(27,28)29)31-18(33)15-14(20(15,23)24)8-1-3-10(16(25)26)13(22)5-8/h1-6,14-16H,7H2,(H,30,32)(H,31,33)
• InChIKey: FCMDFUUWVKJZCD-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.14
LogP ≤ 5	6.75
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-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 122621627) is 2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

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

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

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

The InChIKey is FCMDFUUWVKJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl4F5N2O2/c21-12-4-2-9(6-11(12)17(32)30-7-19(27,28)29)31-18(33)15-14(20(15,23)24)8-1-3-10(16(25)26)13(22)5-8/h1-6,14-16H,7H2,(H,30,32)(H,31,33).

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

2-chloro-5-[[2,2-dichloro-3-[3-chloro-4-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 550.14 g/mol, XLogP of 6.75, 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-(difluoromethyl)phenyl]cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 122621627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).