3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid

C25H25F3N4O7 — CID 68895034

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
SMILESCCNc1cccc(CCCc2noc(CC(CC(=O)O)(OC(=O)C(F)(F)F)c3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C25H25F3N4O7/c1-2-29-19-7-3-5-16(30-19)6-4-8-20-31-21(39-32-20)12-24(13-22(33)34,38-23(35)25(26,27)28)15-9-10-17-18(11-15)37-14-36-17/h3,5,7,9-11H,2,4,6,8,12-14H2,1H3,(H,29,30)(H,33,34)
InChIKeySHXVUPMJCLKNTO-UHFFFAOYSA-N
MW550.49 g/mol
LogP3.82
Rot. Bonds12

About 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid (PubChem CID 68895034) has the molecular formula C25H25F3N4O7 and a molecular weight of 550.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
PubChem CID68895034
Molecular FormulaC25H25F3N4O7
Molecular Weight550.49 g/mol
Exact Mass550.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid
SMILESCCNc1cccc(CCCc2noc(CC(CC(=O)O)(OC(=O)C(F)(F)F)c3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C25H25F3N4O7/c1-2-29-19-7-3-5-16(30-19)6-4-8-20-31-21(39-32-20)12-24(13-22(33)34,38-23(35)25(26,27)28)15-9-10-17-18(11-15)37-14-36-17/h3,5,7,9-11H,2,4,6,8,12-14H2,1H3,(H,29,30)(H,33,34)
InChIKeySHXVUPMJCLKNTO-UHFFFAOYSA-N
XLogP3.82
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid (CID 68895034) is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid is CCNc1cccc(CCCc2noc(CC(CC(=O)O)(OC(=O)C(F)(F)F)c3ccc4c(c3)OCO4)n2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
The InChIKey is SHXVUPMJCLKNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O7/c1-2-29-19-7-3-5-16(30-19)6-4-8-20-31-21(39-32-20)12-24(13-22(33)34,38-23(35)25(26,27)28)15-9-10-17-18(11-15)37-14-36-17/h3,5,7,9-11H,2,4,6,8,12-14H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid has a molecular weight of 550.49 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(ethylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]-3-(2,2,2-trifluoroacetyl)oxybutanoic acid is sourced from PubChem (CID 68895034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).