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

C16H9ClF3N3O4 — CID 140530205

IUPAC[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cl)cc1-c1nnc(-c2cccnc2OC(=O)C(F)(F)F)o1
InChIInChI=1S/C16H9ClF3N3O4/c1-25-11-5-4-8(17)7-10(11)14-23-22-13(26-14)9-3-2-6-21-12(9)27-15(24)16(18,19)20/h2-7H,1H3
InChIKeyWOQQAQSOEKECRD-UHFFFAOYSA-N
MW399.71 g/mol
LogP3.93
Rot. Bonds4

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

[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140530205) has the molecular formula C16H9ClF3N3O4 and a molecular weight of 399.71 g/mol. Its IUPAC name is [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140530205
Molecular FormulaC16H9ClF3N3O4
Molecular Weight399.71 g/mol
Exact Mass399.02
IUPAC Name[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cl)cc1-c1nnc(-c2cccnc2OC(=O)C(F)(F)F)o1
InChIInChI=1S/C16H9ClF3N3O4/c1-25-11-5-4-8(17)7-10(11)14-23-22-13(26-14)9-3-2-6-21-12(9)27-15(24)16(18,19)20/h2-7H,1H3
InChIKeyWOQQAQSOEKECRD-UHFFFAOYSA-N
XLogP3.93
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[3-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
CID 140530200
[3-[5-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
CID 140530165
[3-[5-(3,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
CID 140530207
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
2-(5-chloro-2-methoxyphenyl)-5-iodo-1,3,4-oxadiazole
CID 114771469
2-bromo-5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole
CID 114771081
4-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 118337274
2-(4-chloro-2-methoxyphenoxy)pyridine-3-carboxylic acid
CID 67533760
[3-[(3,4-dimethoxyphenyl)-piperidin-4-ylidenemethyl]-2-pyridinyl] 2,2,2-trifluoroacetate
CID 155757199
N-(5-chloro-2-methoxyphenyl)-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391768
5-chloro-2-[(3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 62733253
4-(4-chloro-2-methoxyphenoxy)-2-fluoro-5-(2-methoxy-3-pyridinyl)benzoic acid
CID 66667694

Frequently Asked Questions

What is the IUPAC name of [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 140530205) is [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is COc1ccc(Cl)cc1-c1nnc(-c2cccnc2OC(=O)C(F)(F)F)o1.
What is the InChIKey of [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is WOQQAQSOEKECRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O4/c1-25-11-5-4-8(17)7-10(11)14-23-22-13(26-14)9-3-2-6-21-12(9)27-15(24)16(18,19)20/h2-7H,1H3.
What are the key properties of [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
[3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 399.71 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140530205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).