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

C25H26F3N3O6 — CID 56666912

IUPAC3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)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)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O4.C2HF3O2/c27-21(28)9-12-26-14-18-5-6-19(13-20(18)23(26)30)25-22(29)17-3-1-15(2-4-17)16-7-10-24-11-8-16;3-2(4,5)1(6)7/h1-6,13,16,24H,7-12,14H2,(H,25,29)(H,27,28);(H,6,7)
InChIKeyJNAHDNDQSUGXPO-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.47
Rot. Bonds6

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

3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 56666912) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID56666912
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)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)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C23H25N3O4.C2HF3O2/c27-21(28)9-12-26-14-18-5-6-19(13-20(18)23(26)30)25-22(29)17-3-1-15(2-4-17)16-7-10-24-11-8-16;3-2(4,5)1(6)7/h1-6,13,16,24H,7-12,14H2,(H,25,29)(H,27,28);(H,6,7)
InChIKeyJNAHDNDQSUGXPO-UHFFFAOYSA-N
XLogP3.47
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.47
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-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 56666912) is 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)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)c3ccc(C4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JNAHDNDQSUGXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.C2HF3O2/c27-21(28)9-12-26-14-18-5-6-19(13-20(18)23(26)30)25-22(29)17-3-1-15(2-4-17)16-7-10-24-11-8-16;3-2(4,5)1(6)7/h1-6,13,16,24H,7-12,14H2,(H,25,29)(H,27,28);(H,6,7).
What are the key properties of 3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 521.49 g/mol, XLogP of 3.47, 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-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56666912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).