5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide

C24H13Cl4F5N2O2 — CID 175576717

About 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide

5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide (PubChem CID 175576717) has the molecular formula C24H13Cl4F5N2O2 and a molecular weight of 598.18 g/mol. Its IUPAC name is 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide
• PubChem CID: 175576717
• Molecular Formula: C24H13Cl4F5N2O2
• Molecular Weight: 598.18 g/mol
• Exact Mass: 595.97
• IUPAC Name: 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide
• SMILES: NC(=O)C1(c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)c(C(F)(F)F)c2)C(c2ccc(F)c(Cl)c2)C1(Cl)Cl
• InChI: InChI=1S/C24H13Cl4F5N2O2/c25-16-7-10(1-6-17(16)30)19-22(21(34)37,23(19,27)28)11-8-14(18(26)15(9-11)24(31,32)33)20(36)35-13-4-2-12(29)3-5-13/h1-9,19H,(H2,34,37)(H,35,36)
• InChIKey: BHTOBCVUIQJTIU-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 72.19 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	598.18
LogP ≤ 5	7.24
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 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide?

The IUPAC name of 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide (CID 175576717) is 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide is NC(=O)C1(c2cc(C(=O)Nc3ccc(F)cc3)c(Cl)c(C(F)(F)F)c2)C(c2ccc(F)c(Cl)c2)C1(Cl)Cl.

What is the InChIKey of 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide?

The InChIKey is BHTOBCVUIQJTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl4F5N2O2/c25-16-7-10(1-6-17(16)30)19-22(21(34)37,23(19,27)28)11-8-14(18(26)15(9-11)24(31,32)33)20(36)35-13-4-2-12(29)3-5-13/h1-9,19H,(H2,34,37)(H,35,36).

What are the key properties of 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide?

5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide has a molecular weight of 598.18 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-carbamoyl-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]-2-chloro-N-(4-fluorophenyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175576717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).