[4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate

C15H7ClF3N3O3 — CID 69243936

IUPAC[4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(Cl)cc1-c1nnc(-c2cccnc2)o1)C(F)(F)F
InChIInChI=1S/C15H7ClF3N3O3/c16-9-3-4-11(24-14(23)15(17,18)19)10(6-9)13-22-21-12(25-13)8-2-1-5-20-7-8/h1-7H
InChIKeySQVSMIJDPBAPPP-UHFFFAOYSA-N
MW369.69 g/mol
LogP3.92
Rot. Bonds3

About [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate

[4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 69243936) has the molecular formula C15H7ClF3N3O3 and a molecular weight of 369.69 g/mol. Its IUPAC name is [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID69243936
Molecular FormulaC15H7ClF3N3O3
Molecular Weight369.69 g/mol
Exact Mass369.01
IUPAC Name[4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(Cl)cc1-c1nnc(-c2cccnc2)o1)C(F)(F)F
InChIInChI=1S/C15H7ClF3N3O3/c16-9-3-4-11(24-14(23)15(17,18)19)10(6-9)13-22-21-12(25-13)8-2-1-5-20-7-8/h1-7H
InChIKeySQVSMIJDPBAPPP-UHFFFAOYSA-N
XLogP3.92
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.69
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate (CID 69243936) is [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(Cl)cc1-c1nnc(-c2cccnc2)o1)C(F)(F)F.
What is the InChIKey of [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is SQVSMIJDPBAPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF3N3O3/c16-9-3-4-11(24-14(23)15(17,18)19)10(6-9)13-22-21-12(25-13)8-2-1-5-20-7-8/h1-7H.
What are the key properties of [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate?
[4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 369.69 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69243936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).