3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

C20H24F3N3O6 — CID 71726458

IUPAC3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-16(9-12-3-6-19-7-4-12)20-14-2-1-13-11-21(8-5-17(23)24)18(25)15(13)10-14;3-2(4,5)1(6)7/h1-2,10,12,19H,3-9,11H2,(H,20,22)(H,23,24);(H,6,7)
InChIKeyIAOPHVMTJMMXJT-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.08
Rot. Bonds6

About 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71726458) has the molecular formula C20H24F3N3O6 and a molecular weight of 459.42 g/mol. Its IUPAC name is 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID71726458
Molecular FormulaC20H24F3N3O6
Molecular Weight459.42 g/mol
Exact Mass459.16
IUPAC Name3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O
InChIInChI=1S/C18H23N3O4.C2HF3O2/c22-16(9-12-3-6-19-7-4-12)20-14-2-1-13-11-21(8-5-17(23)24)18(25)15(13)10-14;3-2(4,5)1(6)7/h1-2,10,12,19H,3-9,11H2,(H,20,22)(H,23,24);(H,6,7)
InChIKeyIAOPHVMTJMMXJT-UHFFFAOYSA-N
XLogP2.08
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 71726458) is 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O.
What is the InChIKey of 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IAOPHVMTJMMXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.C2HF3O2/c22-16(9-12-3-6-19-7-4-12)20-14-2-1-13-11-21(8-5-17(23)24)18(25)15(13)10-14;3-2(4,5)1(6)7/h1-2,10,12,19H,3-9,11H2,(H,20,22)(H,23,24);(H,6,7).
What are the key properties of 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 459.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71726458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).