[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate

C16H11ClFN3O3 — CID 9415797

IUPAC[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1cccnc1Cl)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H11ClFN3O3/c1-9(23-16(22)12-3-2-8-19-13(12)17)14-20-21-15(24-14)10-4-6-11(18)7-5-10/h2-9H,1H3/t9-/m1/s1
InChIKeyBZROLXBGBQDQST-SECBINFHSA-N
MW347.73 g/mol
LogP3.84
Rot. Bonds4

About [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate

[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 9415797) has the molecular formula C16H11ClFN3O3 and a molecular weight of 347.73 g/mol. Its IUPAC name is [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate
PubChem CID9415797
Molecular FormulaC16H11ClFN3O3
Molecular Weight347.73 g/mol
Exact Mass347.05
IUPAC Name[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1cccnc1Cl)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C16H11ClFN3O3/c1-9(23-16(22)12-3-2-8-19-13(12)17)14-20-21-15(24-14)10-4-6-11(18)7-5-10/h2-9H,1H3/t9-/m1/s1
InChIKeyBZROLXBGBQDQST-SECBINFHSA-N
XLogP3.84
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.73
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloropyridine-3-carboxylate
CID 46824119
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chloro-4-fluorobenzoate
CID 8937352
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-chlorobenzoate
CID 7603572
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-chlorobenzoate
CID 18196843
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-propan-2-ylbenzoate
CID 9417146
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 8602918
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
CID 9342995
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] pyridine-2-carboxylate
CID 8860436
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415018
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9416196
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-pyrazol-1-ylbenzoate
CID 8601585

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate (CID 9415797) is [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate is C[C@@H](OC(=O)c1cccnc1Cl)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is BZROLXBGBQDQST-SECBINFHSA-N. The full InChI is InChI=1S/C16H11ClFN3O3/c1-9(23-16(22)12-3-2-8-19-13(12)17)14-20-21-15(24-14)10-4-6-11(18)7-5-10/h2-9H,1H3/t9-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate?
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 347.73 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 9415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).