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

C22H28F3N3O6 — CID 56670362

IUPAC3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
InChIInChI=1S/C20H27N3O4.C2HF3O2/c24-18(3-1-2-14-6-9-21-10-7-14)22-16-5-4-15-13-23(11-8-19(25)26)20(27)17(15)12-16;3-2(4,5)1(6)7/h4-5,12,14,21H,1-3,6-11,13H2,(H,22,24)(H,25,26);(H,6,7)
InChIKeyBBWKZZPNNLEBAU-UHFFFAOYSA-N
MW487.48 g/mol
LogP2.86
Rot. Bonds8

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

3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 56670362) has the molecular formula C22H28F3N3O6 and a molecular weight of 487.48 g/mol. Its IUPAC name is 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID56670362
Molecular FormulaC22H28F3N3O6
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Name3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
InChIInChI=1S/C20H27N3O4.C2HF3O2/c24-18(3-1-2-14-6-9-21-10-7-14)22-16-5-4-15-13-23(11-8-19(25)26)20(27)17(15)12-16;3-2(4,5)1(6)7/h4-5,12,14,21H,1-3,6-11,13H2,(H,22,24)(H,25,26);(H,6,7)
InChIKeyBBWKZZPNNLEBAU-UHFFFAOYSA-N
XLogP2.86
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-propionic acid
CID 10689869
N-(2-(2-(1-benzylpiperidin-4-yl)ethyl)-1,3-dioxoisoindolin-5-yl)acetamide
CID 10069858
3-[3-(2,3-Dihydro-1H-isoindol-5-ylcarbamoyl)-propionylamino]-3-phenyl-propionic acid; hydrochloride
CID 11452816
3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride
CID 11975698
1-(2-methylbenzoyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 24983121
3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
CID 56660023
3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride
CID 56663491
3-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 56666912
3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 56666914
3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]propanoic acid;hydrochloride
CID 56666916
3-[3-oxo-5-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
CID 56666920
2-[3-oxo-5-[(4-piperidin-4-ylbenzoyl)amino]-1H-isoindol-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 56677203

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 56670362) is 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-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)CCCC3CCNCC3)cc2C1=O.
What is the InChIKey of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BBWKZZPNNLEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.C2HF3O2/c24-18(3-1-2-14-6-9-21-10-7-14)22-16-5-4-15-13-23(11-8-19(25)26)20(27)17(15)12-16;3-2(4,5)1(6)7/h4-5,12,14,21H,1-3,6-11,13H2,(H,22,24)(H,25,26);(H,6,7).
What are the key properties of 3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 2.86, 8 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-ylbutanoylamino)-1H-isoindol-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56670362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).