2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione

C26H26FN5O3 — CID 42379749

IUPAC2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCc1ccn(CCC(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)n1
InChIInChI=1S/C26H26FN5O3/c1-18-8-10-31(28-18)11-9-23(33)30-14-12-29(13-15-30)22-7-3-6-21-24(22)26(35)32(25(21)34)17-19-4-2-5-20(27)16-19/h2-8,10,16H,9,11-15,17H2,1H3
InChIKeyXPUFRBKJNXUDCU-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.87
Rot. Bonds6

About 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione

2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42379749) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID42379749
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCc1ccn(CCC(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)n1
InChIInChI=1S/C26H26FN5O3/c1-18-8-10-31(28-18)11-9-23(33)30-14-12-29(13-15-30)22-7-3-6-21-24(22)26(35)32(25(21)34)17-19-4-2-5-20(27)16-19/h2-8,10,16H,9,11-15,17H2,1H3
InChIKeyXPUFRBKJNXUDCU-UHFFFAOYSA-N
XLogP2.87
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273706
N-benzyl-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-methylpiperidine-4-carboxamide
CID 42278262
1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methylpropyl)piperidine-4-carboxamide
CID 56859366
2-[(3-fluorophenyl)methyl]-4-[4-[(3R)-3-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
CID 42166810
(3R)-N,N-diethyl-1-[(3R)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-3-carbonyl]piperidine-3-carboxamide
CID 125162280
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 26341547
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087
4-(4-acetylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 126464278

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione (CID 42379749) is 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione is Cc1ccn(CCC(=O)N2CCN(c3cccc4c3C(=O)N(Cc3cccc(F)c3)C4=O)CC2)n1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is XPUFRBKJNXUDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-18-8-10-31(28-18)11-9-23(33)30-14-12-29(13-15-30)22-7-3-6-21-24(22)26(35)32(25(21)34)17-19-4-2-5-20(27)16-19/h2-8,10,16H,9,11-15,17H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione?
2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 475.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42379749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).