N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide

C28H20F5N3O2 — CID 20740133

About N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide

N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide (PubChem CID 20740133) has the molecular formula C28H20F5N3O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 20740133
• Molecular Formula: C28H20F5N3O2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.15
• IUPAC Name: N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide
• SMILES: O=C(NC1CC2CCC1C2)c1ccc2nc(-c3ccc(C(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)[nH]c2c1
• InChI: InChI=1S/C28H20F5N3O2/c29-21-20(22(30)24(32)25(33)23(21)31)26(37)13-3-5-14(6-4-13)27-34-17-8-7-16(11-19(17)35-27)28(38)36-18-10-12-1-2-15(18)9-12/h3-8,11-12,15,18H,1-2,9-10H2,(H,34,35)(H,36,38)
• InChIKey: OQULPCNHCLAZIL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide (CID 20740133) is N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide is O=C(NC1CC2CCC1C2)c1ccc2nc(-c3ccc(C(=O)c4c(F)c(F)c(F)c(F)c4F)cc3)[nH]c2c1.

What is the InChIKey of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is OQULPCNHCLAZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F5N3O2/c29-21-20(22(30)24(32)25(33)23(21)31)26(37)13-3-5-14(6-4-13)27-34-17-8-7-16(11-19(17)35-27)28(38)36-18-10-12-1-2-15(18)9-12/h3-8,11-12,15,18H,1-2,9-10H2,(H,34,35)(H,36,38).

What are the key properties of N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide?

N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(2,3,4,5,6-pentafluorobenzoyl)phenyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 20740133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).