3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C18H17F3N2O3 — CID 156537699

IUPAC3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESC=C(C(=O)O)C(C)(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C18H17F3N2O3/c1-10(13(24)25)16(2,3)15-22-14(23-26-15)17(8-9-17)11-4-6-12(7-5-11)18(19,20)21/h4-7H,1,8-9H2,2-3H3,(H,24,25)
InChIKeyJCESOHWLSWOLKO-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.09
Rot. Bonds5

About 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid

3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 156537699) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID156537699
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESC=C(C(=O)O)C(C)(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C18H17F3N2O3/c1-10(13(24)25)16(2,3)15-22-14(23-26-15)17(8-9-17)11-4-6-12(7-5-11)18(19,20)21/h4-7H,1,8-9H2,2-3H3,(H,24,25)
InChIKeyJCESOHWLSWOLKO-UHFFFAOYSA-N
XLogP4.09
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 156537699) is 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid is C=C(C(=O)O)C(C)(C)c1nc(C2(c3ccc(C(F)(F)F)cc3)CC2)no1.
What is the InChIKey of 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is JCESOHWLSWOLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-10(13(24)25)16(2,3)15-22-14(23-26-15)17(8-9-17)11-4-6-12(7-5-11)18(19,20)21/h4-7H,1,8-9H2,2-3H3,(H,24,25).
What are the key properties of 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 366.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-methylidene-3-[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 156537699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).