2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C18H12F3N3O4 — CID 170637027

IUPAC2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cncc(C(F)(F)F)c3)cc2)no1)C(=O)O
InChIInChI=1S/C18H12F3N3O4/c1-10(17(25)26)6-15-23-16(24-28-15)11-2-4-13(5-3-11)27-14-7-12(8-22-9-14)18(19,20)21/h2-5,7-9H,1,6H2,(H,25,26)
InChIKeyNBFXMSFKONBAQS-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.13
Rot. Bonds6

About 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 170637027) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID170637027
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Name2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cncc(C(F)(F)F)c3)cc2)no1)C(=O)O
InChIInChI=1S/C18H12F3N3O4/c1-10(17(25)26)6-15-23-16(24-28-15)11-2-4-13(5-3-11)27-14-7-12(8-22-9-14)18(19,20)21/h2-5,7-9H,1,6H2,(H,25,26)
InChIKeyNBFXMSFKONBAQS-UHFFFAOYSA-N
XLogP4.13
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 170637027) is 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(-c2ccc(Oc3cncc(C(F)(F)F)c3)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is NBFXMSFKONBAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c1-10(17(25)26)6-15-23-16(24-28-15)11-2-4-13(5-3-11)27-14-7-12(8-22-9-14)18(19,20)21/h2-5,7-9H,1,6H2,(H,25,26).
What are the key properties of 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 391.31 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 170637027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).