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

C24H24F3N3O6 — CID 56677203

IUPAC2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C22H23N3O4.C2HF3O2/c26-20(27)13-25-12-17-5-6-18(11-19(17)22(25)29)24-21(28)16-3-1-14(2-4-16)15-7-9-23-10-8-15;3-2(4,5)1(6)7/h1-6,11,15,23H,7-10,12-13H2,(H,24,28)(H,26,27);(H,6,7)
InChIKeySSWSLPCUNMAUSZ-UHFFFAOYSA-N
MW507.47 g/mol
LogP3.08
Rot. Bonds5

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

2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 56677203) has the molecular formula C24H24F3N3O6 and a molecular weight of 507.47 g/mol. Its IUPAC name is 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID56677203
Molecular FormulaC24H24F3N3O6
Molecular Weight507.47 g/mol
Exact Mass507.16
IUPAC Name2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C22H23N3O4.C2HF3O2/c26-20(27)13-25-12-17-5-6-18(11-19(17)22(25)29)24-21(28)16-3-1-14(2-4-16)15-7-9-23-10-8-15;3-2(4,5)1(6)7/h1-6,11,15,23H,7-10,12-13H2,(H,24,28)(H,26,27);(H,6,7)
InChIKeySSWSLPCUNMAUSZ-UHFFFAOYSA-N
XLogP3.08
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 56677203) is 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SSWSLPCUNMAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4.C2HF3O2/c26-20(27)13-25-12-17-5-6-18(11-19(17)22(25)29)24-21(28)16-3-1-14(2-4-16)15-7-9-23-10-8-15;3-2(4,5)1(6)7/h1-6,11,15,23H,7-10,12-13H2,(H,24,28)(H,26,27);(H,6,7).
What are the key properties of 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56677203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).