2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C17H11F3N4O4 — CID 170637040

IUPAC2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cnc(C(F)(F)F)nc3)cc2)no1)C(=O)O
InChIInChI=1S/C17H11F3N4O4/c1-9(15(25)26)6-13-23-14(24-28-13)10-2-4-11(5-3-10)27-12-7-21-16(22-8-12)17(18,19)20/h2-5,7-8H,1,6H2,(H,25,26)
InChIKeyGCQOEHTUSHDOFW-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.52
Rot. Bonds6

About 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 170637040) has the molecular formula C17H11F3N4O4 and a molecular weight of 392.29 g/mol. Its IUPAC name is 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID170637040
Molecular FormulaC17H11F3N4O4
Molecular Weight392.29 g/mol
Exact Mass392.07
IUPAC Name2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(-c2ccc(Oc3cnc(C(F)(F)F)nc3)cc2)no1)C(=O)O
InChIInChI=1S/C17H11F3N4O4/c1-9(15(25)26)6-13-23-14(24-28-13)10-2-4-11(5-3-10)27-12-7-21-16(22-8-12)17(18,19)20/h2-5,7-8H,1,6H2,(H,25,26)
InChIKeyGCQOEHTUSHDOFW-UHFFFAOYSA-N
XLogP3.52
TPSA111.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 170637040) is 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(-c2ccc(Oc3cnc(C(F)(F)F)nc3)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is GCQOEHTUSHDOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O4/c1-9(15(25)26)6-13-23-14(24-28-13)10-2-4-11(5-3-10)27-12-7-21-16(22-8-12)17(18,19)20/h2-5,7-8H,1,6H2,(H,25,26).
What are the key properties of 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 392.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 170637040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).