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

C33H24ClFN6O2 — CID 118859644

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

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzamide (PubChem CID 118859644) has the molecular formula C33H24ClFN6O2 and a molecular weight of 591.05 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]benzamide.

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]benzamide
• PubChem CID: 118859644
• Molecular Formula: C33H24ClFN6O2
• Molecular Weight: 591.05 g/mol
• Exact Mass: 590.16
• IUPAC Name: 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzamide
• SMILES: NC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
• InChI: InChI=1S/C33H24ClFN6O2/c34-27-10-12-31(40-20-37-38-39-40)30(18-27)24-9-11-32(41(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(36)42/h1-12,14-20,29H,13H2,(H2,36,42)/t29-/m0/s1
• InChIKey: XKXRNAFNZJXZGA-LJAQVGFWSA-N
• XLogP: 5.90
• TPSA: 113.63 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	591.05
LogP ≤ 5	5.90
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]benzamide?

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]benzamide (CID 118859644) is 3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzamide.

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]benzamide?

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]benzamide is NC(=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]benzamide?

The InChIKey is XKXRNAFNZJXZGA-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H24ClFN6O2/c34-27-10-12-31(40-20-37-38-39-40)30(18-27)24-9-11-32(41(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(36)42/h1-12,14-20,29H,13H2,(H2,36,42)/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]benzamide?

3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]benzamide has a molecular weight of 591.05 g/mol, XLogP of 5.90, 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]benzamide is sourced from PubChem (CID 118859644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).