3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

C23H16ClF3N7O2+ — CID 122632718

About 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (PubChem CID 122632718) has the molecular formula C23H16ClF3N7O2+ and a molecular weight of 514.88 g/mol. Its IUPAC name is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
• PubChem CID: 122632718
• Molecular Formula: C23H16ClF3N7O2+
• Molecular Weight: 514.88 g/mol
• Exact Mass: 514.10
• IUPAC Name: 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol
• SMILES: O[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1nc3ccc(C(F)(F)F)cc3[nH]1)CC2
• InChI: InChI=1S/C23H16ClF3N7O2/c24-15-2-4-19(33-11-28-31-32-33)16(9-15)13-7-12-5-6-22(35,20(12)34(36)10-13)21-29-17-3-1-14(23(25,26)27)8-18(17)30-21/h1-4,7-11,35-36H,5-6H2,(H,29,30)/q+1
• InChIKey: NKNLOEGMHAIIOJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 116.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.88
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

The IUPAC name of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol (CID 122632718) is 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol.

What is the SMILES notation for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

The canonical SMILES for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is O[n+]1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2c1C(O)(c1nc3ccc(C(F)(F)F)cc3[nH]1)CC2.

What is the InChIKey of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

The InChIKey is NKNLOEGMHAIIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N7O2/c24-15-2-4-19(33-11-28-31-32-33)16(9-15)13-7-12-5-6-22(35,20(12)34(36)10-13)21-29-17-3-1-14(23(25,26)27)8-18(17)30-21/h1-4,7-11,35-36H,5-6H2,(H,29,30)/q+1.

What are the key properties of 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol?

3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol has a molecular weight of 514.88 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-hydroxy-7-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ol is sourced from PubChem (CID 122632718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).