4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one

C27H18ClFN8O2 — CID 118871409

About 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one

4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one (PubChem CID 118871409) has the molecular formula C27H18ClFN8O2 and a molecular weight of 540.95 g/mol. Its IUPAC name is 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one
• PubChem CID: 118871409
• Molecular Formula: C27H18ClFN8O2
• Molecular Weight: 540.95 g/mol
• Exact Mass: 540.12
• IUPAC Name: 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one
• SMILES: O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@@H](Cc1ccc(F)cc1)c1nnc(-c2cccnc2)o1
• InChI: InChI=1S/C27H18ClFN8O2/c28-20-5-8-23(37-16-31-34-35-37)22(14-20)18-9-11-36(25(38)13-18)24(12-17-3-6-21(29)7-4-17)27-33-32-26(39-27)19-2-1-10-30-15-19/h1-11,13-16,24H,12H2/t24-/m0/s1
• InChIKey: LAHHVIQTDQKRFL-DEOSSOPVSA-N
• XLogP: 4.56
• TPSA: 117.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.95
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one?

The IUPAC name of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one (CID 118871409) is 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one.

What is the SMILES notation for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one?

The canonical SMILES for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1[C@@H](Cc1ccc(F)cc1)c1nnc(-c2cccnc2)o1.

What is the InChIKey of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one?

The InChIKey is LAHHVIQTDQKRFL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H18ClFN8O2/c28-20-5-8-23(37-16-31-34-35-37)22(14-20)18-9-11-36(25(38)13-18)24(12-17-3-6-21(29)7-4-17)27-33-32-26(39-27)19-2-1-10-30-15-19/h1-11,13-16,24H,12H2/t24-/m0/s1.

What are the key properties of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one?

4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one has a molecular weight of 540.95 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[(1S)-2-(4-fluorophenyl)-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 118871409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).