2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

C28H13F9N4O2 — CID 20676770

About 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide

2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide (PubChem CID 20676770) has the molecular formula C28H13F9N4O2 and a molecular weight of 608.42 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
• PubChem CID: 20676770
• Molecular Formula: C28H13F9N4O2
• Molecular Weight: 608.42 g/mol
• Exact Mass: 608.09
• IUPAC Name: 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide
• SMILES: Cc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cc4[nH]3)cc2)c(F)c1F
• InChI: InChI=1S/C28H13F9N4O2/c1-9-17(29)19(31)15(20(32)18(9)30)27(42)38-11-4-2-10(3-5-11)26-40-13-7-6-12(8-14(13)41-26)39-28(43)16-21(33)23(35)25(37)24(36)22(16)34/h2-8H,1H3,(H,38,42)(H,39,43)(H,40,41)
• InChIKey: CFKSBHDUCNAJLH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.42
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
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 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide?

The IUPAC name of 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide (CID 20676770) is 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide is Cc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cc4[nH]3)cc2)c(F)c1F.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide?

The InChIKey is CFKSBHDUCNAJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F9N4O2/c1-9-17(29)19(31)15(20(32)18(9)30)27(42)38-11-4-2-10(3-5-11)26-40-13-7-6-12(8-14(13)41-26)39-28(43)16-21(33)23(35)25(37)24(36)22(16)34/h2-8H,1H3,(H,38,42)(H,39,43)(H,40,41).

What are the key properties of 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide?

2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide has a molecular weight of 608.42 g/mol, XLogP of 7.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-methyl-N-[4-[6-[(2,3,4,5,6-pentafluorobenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 20676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).