5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide

C23H10Cl3F7N2O2 — CID 175576813

About 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide

5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide (PubChem CID 175576813) has the molecular formula C23H10Cl3F7N2O2 and a molecular weight of 585.69 g/mol. Its IUPAC name is 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide
• PubChem CID: 175576813
• Molecular Formula: C23H10Cl3F7N2O2
• Molecular Weight: 585.69 g/mol
• Exact Mass: 583.97
• IUPAC Name: 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide
• SMILES: NC(=O)C1(c2ccc(Cl)c(C(=O)Nc3ccc(F)cc3F)c2)C(c2c(F)c(F)c(F)c(F)c2F)C1(Cl)Cl
• InChI: InChI=1S/C23H10Cl3F7N2O2/c24-10-3-1-7(5-9(10)20(36)35-12-4-2-8(27)6-11(12)28)22(21(34)37)19(23(22,25)26)13-14(29)16(31)18(33)17(32)15(13)30/h1-6,19H,(H2,34,37)(H,35,36)
• InChIKey: TZZNRAGRJSTOPH-UHFFFAOYSA-N
• XLogP: 6.26
• 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	585.69
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide?

The IUPAC name of 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide (CID 175576813) is 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide.

What is the SMILES notation for 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide?

The canonical SMILES for 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide is NC(=O)C1(c2ccc(Cl)c(C(=O)Nc3ccc(F)cc3F)c2)C(c2c(F)c(F)c(F)c(F)c2F)C1(Cl)Cl.

What is the InChIKey of 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide?

The InChIKey is TZZNRAGRJSTOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10Cl3F7N2O2/c24-10-3-1-7(5-9(10)20(36)35-12-4-2-8(27)6-11(12)28)22(21(34)37)19(23(22,25)26)13-14(29)16(31)18(33)17(32)15(13)30/h1-6,19H,(H2,34,37)(H,35,36).

What are the key properties of 5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide?

5-[1-carbamoyl-2,2-dichloro-3-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide has a molecular weight of 585.69 g/mol, XLogP of 6.26, 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-(2,3,4,5,6-pentafluorophenyl)cyclopropyl]-2-chloro-N-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 175576813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).