3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

C26H28F3N3O9 — CID 10393476

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1nc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)ccc1COC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O7.C2HF3O2/c1-25-24-16(13-30-2)3-5-18(26-24)7-8-31-22-12-19(34-27-22)9-17(11-23(28)29)15-4-6-20-21(10-15)33-14-32-20;3-2(4,5)1(6)7/h3-6,10,12,17H,7-9,11,13-14H2,1-2H3,(H,25,26)(H,28,29);(H,6,7)
InChIKeyGALFQOIQYIMITE-UHFFFAOYSA-N
MW583.52 g/mol
LogP4.04
Rot. Bonds12

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10393476) has the molecular formula C26H28F3N3O9 and a molecular weight of 583.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10393476
Molecular FormulaC26H28F3N3O9
Molecular Weight583.52 g/mol
Exact Mass583.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1nc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)ccc1COC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O7.C2HF3O2/c1-25-24-16(13-30-2)3-5-18(26-24)7-8-31-22-12-19(34-27-22)9-17(11-23(28)29)15-4-6-20-21(10-15)33-14-32-20;3-2(4,5)1(6)7/h3-6,10,12,17H,7-9,11,13-14H2,1-2H3,(H,25,26)(H,28,29);(H,6,7)
InChIKeyGALFQOIQYIMITE-UHFFFAOYSA-N
XLogP4.04
TPSA162.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy)isoxazol-5-yl)butanoic acid
CID 10004734
3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)isoxazol-5-yl)butanoic acid
CID 10411516
3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(2-(6-(methylamino)pyridin-2-yl)ethoxy)isoxazol-5-yl)butanoic acid
CID 9979833
3-(3-Fluorophenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 21927921
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
2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 90785147
2-[1-(1,3-Benzodioxol-5-yl)-2-[3-[3-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 90795280
2-[1-(1,3-Benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 90940316
2-[1-(1,3-Benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 91041421
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10008125
3-(1,3-Benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10030148
3-(1,3-Benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10483362

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10393476) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is CNc1nc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)ccc1COC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GALFQOIQYIMITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7.C2HF3O2/c1-25-24-16(13-30-2)3-5-18(26-24)7-8-31-22-12-19(34-27-22)9-17(11-23(28)29)15-4-6-20-21(10-15)33-14-32-20;3-2(4,5)1(6)7/h3-6,10,12,17H,7-9,11,13-14H2,1-2H3,(H,25,26)(H,28,29);(H,6,7).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 583.52 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 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-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10393476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).