[3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

C19H16F3N3O4 — CID 140530160

IUPAC[3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCCCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C19H16F3N3O4/c1-2-3-11-27-13-8-6-12(7-9-13)15-24-25-17(28-15)14-5-4-10-23-16(14)29-18(26)19(20,21)22/h4-10H,2-3,11H2,1H3
InChIKeySSGXETHXXLVIAX-UHFFFAOYSA-N
MW407.35 g/mol
LogP4.45
Rot. Bonds7

About [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

[3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140530160) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140530160
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC Name[3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCCCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C19H16F3N3O4/c1-2-3-11-27-13-8-6-12(7-9-13)15-24-25-17(28-15)14-5-4-10-23-16(14)29-18(26)19(20,21)22/h4-10H,2-3,11H2,1H3
InChIKeySSGXETHXXLVIAX-UHFFFAOYSA-N
XLogP4.45
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 140530160) is [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is CCCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1.
What is the InChIKey of [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is SSGXETHXXLVIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-2-3-11-27-13-8-6-12(7-9-13)15-24-25-17(28-15)14-5-4-10-23-16(14)29-18(26)19(20,21)22/h4-10H,2-3,11H2,1H3.
What are the key properties of [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
[3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 407.35 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140530160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).