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

C26H28FN3O3 — CID 42172121

IUPAC4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C(C1CCCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C26H28FN3O3/c27-20-9-4-6-18(16-20)17-30-25(32)21-10-5-11-22(23(21)26(30)33)28-12-14-29(15-13-28)24(31)19-7-2-1-3-8-19/h4-6,9-11,16,19H,1-3,7-8,12-15,17H2
InChIKeyRABFCOSYPSEJKV-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.85
Rot. Bonds4

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

4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione (PubChem CID 42172121) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
PubChem CID42172121
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
SMILESO=C(C1CCCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1
InChIInChI=1S/C26H28FN3O3/c27-20-9-4-6-18(16-20)17-30-25(32)21-10-5-11-22(23(21)26(30)33)28-12-14-29(15-13-28)24(31)19-7-2-1-3-8-19/h4-6,9-11,16,19H,1-3,7-8,12-15,17H2
InChIKeyRABFCOSYPSEJKV-UHFFFAOYSA-N
XLogP3.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
(3S)-1-[1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl]piperidine-3-carboxamide
CID 42211552
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
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
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-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
(3S)-1-[2-[(3-fluorophenyl)methyl]-1,3-dioxoisoindol-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 125171739
2-[(3-fluorophenyl)methyl]-4-[4-[3-(3-methylpyrazol-1-yl)propanoyl]piperazin-1-yl]isoindole-1,3-dione
CID 42379749
(3S)-1-[1-[1,3-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]isoindol-4-yl]piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
CID 98222807
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 45214087

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione (CID 42172121) is 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione is O=C(C1CCCCC1)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1.
What is the InChIKey of 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione?
The InChIKey is RABFCOSYPSEJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c27-20-9-4-6-18(16-20)17-30-25(32)21-10-5-11-22(23(21)26(30)33)28-12-14-29(15-13-28)24(31)19-7-2-1-3-8-19/h4-6,9-11,16,19H,1-3,7-8,12-15,17H2.
What are the key properties of 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione?
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione has a molecular weight of 449.53 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 42172121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).