1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone

C170H128Cl5F2N25O10 — CID 160561412

About 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone

1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone (PubChem CID 160561412) has the molecular formula C170H128Cl5F2N25O10 and a molecular weight of 2896.32 g/mol. Its IUPAC name is 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone
• PubChem CID: 160561412
• Molecular Formula: C170H128Cl5F2N25O10
• Molecular Weight: 2896.32 g/mol
• Exact Mass: 2891.87
• IUPAC Name: 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(-c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.CC(=O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
• InChI: InChI=1S/2C34H25ClFN5O2.3C34H26ClN5O2/c2*1-22(42)24-8-5-9-25(15-24)27-16-28(18-30(36)17-27)31(14-23-6-3-2-4-7-23)34-12-10-26(20-41(34)43)32-19-29(35)11-13-33(32)40-21-37-38-39-40;2*1-23(41)25-9-5-10-26(18-25)27-11-6-12-28(19-27)31(17-24-7-3-2-4-8-24)34-15-13-29(21-40(34)42)32-20-30(35)14-16-33(32)39-22-36-37-38-39;1-23(41)25-10-12-26(13-11-25)27-8-5-9-28(19-27)31(18-24-6-3-2-4-7-24)34-16-14-29(21-40(34)42)32-20-30(35)15-17-33(32)39-22-36-37-38-39/h2*2-13,15-21,31H,14H2,1H3;2*2-16,18-22,31H,17H2,1H3;2-17,19-22,31H,18H2,1H3/t31-;;2*31-;/m0.10./s1
• InChIKey: QZIZYPKJXHYKDN-YIQYYQECSA-N
• XLogP: 34.58
• TPSA: 438.05 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2896.32
LogP ≤ 5	34.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone?

The IUPAC name of 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone (CID 160561412) is 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone is CC(=O)c1ccc(-c2cccc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.CC(=O)c1cccc(-c2cc(F)cc(C(Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cccc([C@@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.CC(=O)c1cccc(-c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1.

What is the InChIKey of 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone?

The InChIKey is QZIZYPKJXHYKDN-YIQYYQECSA-N. The full InChI is InChI=1S/2C34H25ClFN5O2.3C34H26ClN5O2/c2*1-22(42)24-8-5-9-25(15-24)27-16-28(18-30(36)17-27)31(14-23-6-3-2-4-7-23)34-12-10-26(20-41(34)43)32-19-29(35)11-13-33(32)40-21-37-38-39-40;2*1-23(41)25-9-5-10-26(18-25)27-11-6-12-28(19-27)31(17-24-7-3-2-4-8-24)34-15-13-29(21-40(34)42)32-20-30(35)14-16-33(32)39-22-36-37-38-39;1-23(41)25-10-12-26(13-11-25)27-8-5-9-28(19-27)31(18-24-6-3-2-4-7-24)34-16-14-29(21-40(34)42)32-20-30(35)15-17-33(32)39-22-36-37-38-39/h2*2-13,15-21,31H,14H2,1H3;2*2-16,18-22,31H,17H2,1H3;2-17,19-22,31H,18H2,1H3/t31-;;2*31-;/m0.10./s1.

What are the key properties of 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone?

1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone has a molecular weight of 2896.32 g/mol, XLogP of 34.58, 40 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone;1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[3-[3-[(1R)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone;1-[4-[3-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 160561412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).