3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

C21H17F6N3O4 — CID 11547652

IUPAC3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C21H17F6N3O4/c1-10-7-12(4-6-17(31)32)3-5-13(10)18-29-19(34-30-18)14-9-28-16(8-15(14)21(25,26)27)33-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,31,32)
InChIKeyLSEWDFLCNRYIPV-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.47
Rot. Bonds7

About 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid

3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 11547652) has the molecular formula C21H17F6N3O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID11547652
Molecular FormulaC21H17F6N3O4
Molecular Weight489.37 g/mol
Exact Mass489.11
IUPAC Name3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C21H17F6N3O4/c1-10-7-12(4-6-17(31)32)3-5-13(10)18-29-19(34-30-18)14-9-28-16(8-15(14)21(25,26)27)33-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,31,32)
InChIKeyLSEWDFLCNRYIPV-UHFFFAOYSA-N
XLogP5.47
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 11547652) is 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The InChIKey is LSEWDFLCNRYIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O4/c1-10-7-12(4-6-17(31)32)3-5-13(10)18-29-19(34-30-18)14-9-28-16(8-15(14)21(25,26)27)33-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,31,32).
What are the key properties of 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 489.37 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[5-[4-(trifluoromethyl)-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 11547652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).