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

C24H25F3N4O6 — CID 56666914

IUPAC3-[3-oxo-5-[(4-piperazin-1-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(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C22H24N4O4.C2HF3O2/c27-20(28)7-10-26-14-16-1-4-17(13-19(16)22(26)30)24-21(29)15-2-5-18(6-3-15)25-11-8-23-9-12-25;3-2(4,5)1(6)7/h1-6,13,23H,7-12,14H2,(H,24,29)(H,27,28);(H,6,7)
InChIKeyLVUPQRKZRPJMPX-UHFFFAOYSA-N
MW522.48 g/mol
LogP2.41
Rot. Bonds6

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

3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 56666914) has the molecular formula C24H25F3N4O6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID56666914
Molecular FormulaC24H25F3N4O6
Molecular Weight522.48 g/mol
Exact Mass522.17
IUPAC Name3-[3-oxo-5-[(4-piperazin-1-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(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C22H24N4O4.C2HF3O2/c27-20(28)7-10-26-14-16-1-4-17(13-19(16)22(26)30)24-21(29)15-2-5-18(6-3-15)25-11-8-23-9-12-25;3-2(4,5)1(6)7/h1-6,13,23H,7-12,14H2,(H,24,29)(H,27,28);(H,6,7)
InChIKeyLVUPQRKZRPJMPX-UHFFFAOYSA-N
XLogP2.41
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 56666914) is 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-oxo-5-[(4-piperazin-1-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(N4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LVUPQRKZRPJMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4.C2HF3O2/c27-20(28)7-10-26-14-16-1-4-17(13-19(16)22(26)30)24-21(29)15-2-5-18(6-3-15)25-11-8-23-9-12-25;3-2(4,5)1(6)7/h1-6,13,23H,7-12,14H2,(H,24,29)(H,27,28);(H,6,7).
What are the key properties of 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 522.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56666914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).