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

C34H25ClFN5O2 — CID 130355044

IUPAC1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C34H25ClFN5O2/c1-22(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/h2-13,15-21,31H,14H2,1H3/t31-/m0/s1
InChIKeyNCJIXTMMTBJPCR-HKBQPEDESA-N
MW590.06 g/mol
LogP7.00
Rot. Bonds8

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-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone (PubChem CID 130355044) has the molecular formula C34H25ClFN5O2 and a molecular weight of 590.06 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.

Molecular Properties

Compound Name1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone
PubChem CID130355044
Molecular FormulaC34H25ClFN5O2
Molecular Weight590.06 g/mol
Exact Mass589.17
IUPAC Name1-[3-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone
SMILESCC(=O)c1cccc(-c2cc(F)cc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)c1
InChIInChI=1S/C34H25ClFN5O2/c1-22(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/h2-13,15-21,31H,14H2,1H3/t31-/m0/s1
InChIKeyNCJIXTMMTBJPCR-HKBQPEDESA-N
XLogP7.00
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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?
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 (CID 130355044) 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.
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?
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 is CC(=O)c1cccc(-c2cc(F)cc([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?
The InChIKey is NCJIXTMMTBJPCR-HKBQPEDESA-N. The full InChI is InChI=1S/C34H25ClFN5O2/c1-22(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/h2-13,15-21,31H,14H2,1H3/t31-/m0/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-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-phenylethyl]-5-fluorophenyl]phenyl]ethanone has a molecular weight of 590.06 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 130355044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).