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

C21H26F3N3O6 — CID 71726710

IUPAC4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O
InChIInChI=1S/C19H25N3O4.C2HF3O2/c23-17(10-13-5-7-20-8-6-13)21-15-4-3-14-12-22(9-1-2-18(24)25)19(26)16(14)11-15;3-2(4,5)1(6)7/h3-4,11,13,20H,1-2,5-10,12H2,(H,21,23)(H,24,25);(H,6,7)
InChIKeyGDJMPHMKDCIYBS-UHFFFAOYSA-N
MW473.45 g/mol
LogP2.47
Rot. Bonds7

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

4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 71726710) has the molecular formula C21H26F3N3O6 and a molecular weight of 473.45 g/mol. Its IUPAC name is 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID71726710
Molecular FormulaC21H26F3N3O6
Molecular Weight473.45 g/mol
Exact Mass473.18
IUPAC Name4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O
InChIInChI=1S/C19H25N3O4.C2HF3O2/c23-17(10-13-5-7-20-8-6-13)21-15-4-3-14-12-22(9-1-2-18(24)25)19(26)16(14)11-15;3-2(4,5)1(6)7/h3-4,11,13,20H,1-2,5-10,12H2,(H,21,23)(H,24,25);(H,6,7)
InChIKeyGDJMPHMKDCIYBS-UHFFFAOYSA-N
XLogP2.47
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 71726710) is 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCCN1Cc2ccc(NC(=O)CC3CCNCC3)cc2C1=O.
What is the InChIKey of 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GDJMPHMKDCIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4.C2HF3O2/c23-17(10-13-5-7-20-8-6-13)21-15-4-3-14-12-22(9-1-2-18(24)25)19(26)16(14)11-15;3-2(4,5)1(6)7/h3-4,11,13,20H,1-2,5-10,12H2,(H,21,23)(H,24,25);(H,6,7).
What are the key properties of 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid?
4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 473.45 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-5-[(2-piperidin-4-ylacetyl)amino]-1H-isoindol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).