but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C26H29FN2O5S — CID 69371267

IUPACbut-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(O)C=CC(=O)O.O=C1c2ccccc2CN1CC1CCN(CCSc2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN2OS.C4H4O4/c23-19-5-3-6-20(14-19)27-13-12-24-10-8-17(9-11-24)15-25-16-18-4-1-2-7-21(18)22(25)26;5-3(6)1-2-4(7)8/h1-7,14,17H,8-13,15-16H2;1-2H,(H,5,6)(H,7,8)
InChIKeyFUCZPCPYRQDXCH-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.00
Rot. Bonds8

About but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 69371267) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID69371267
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC Namebut-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(O)C=CC(=O)O.O=C1c2ccccc2CN1CC1CCN(CCSc2cccc(F)c2)CC1
InChIInChI=1S/C22H25FN2OS.C4H4O4/c23-19-5-3-6-20(14-19)27-13-12-24-10-8-17(9-11-24)15-25-16-18-4-1-2-7-21(18)22(25)26;5-3(6)1-2-4(7)8/h1-7,14,17H,8-13,15-16H2;1-2H,(H,5,6)(H,7,8)
InChIKeyFUCZPCPYRQDXCH-UHFFFAOYSA-N
XLogP4.00
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 69371267) is but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(O)C=CC(=O)O.O=C1c2ccccc2CN1CC1CCN(CCSc2cccc(F)c2)CC1.
What is the InChIKey of but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is FUCZPCPYRQDXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2OS.C4H4O4/c23-19-5-3-6-20(14-19)27-13-12-24-10-8-17(9-11-24)15-25-16-18-4-1-2-7-21(18)22(25)26;5-3(6)1-2-4(7)8/h1-7,14,17H,8-13,15-16H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 500.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 69371267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).