3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid

C33H23ClFN5O3 — CID 118859670

About 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid (PubChem CID 118859670) has the molecular formula C33H23ClFN5O3 and a molecular weight of 592.03 g/mol. Its IUPAC name is 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid
• PubChem CID: 118859670
• Molecular Formula: C33H23ClFN5O3
• Molecular Weight: 592.03 g/mol
• Exact Mass: 591.15
• IUPAC Name: 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
• InChI: InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)/t29-/m0/s1
• InChIKey: IVAAKCWYCWMCGX-LJAQVGFWSA-N
• XLogP: 6.49
• TPSA: 107.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.03
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?

The IUPAC name of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid (CID 118859670) is 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid.

What is the SMILES notation for 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?

The canonical SMILES for 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid is O=C(O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.

What is the InChIKey of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?

The InChIKey is IVAAKCWYCWMCGX-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H23ClFN5O3/c34-27-10-12-31(39-20-36-37-38-39)30(18-27)24-9-11-32(40(43)19-24)29(13-21-5-2-1-3-6-21)26-15-25(16-28(35)17-26)22-7-4-8-23(14-22)33(41)42/h1-12,14-20,29H,13H2,(H,41,42)/t29-/m0/s1.

What are the key properties of 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid?

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid has a molecular weight of 592.03 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzoic acid is sourced from PubChem (CID 118859670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).