2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione

C31H26FN3O3 — CID 42273868

IUPAC2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C(c1cccc2ccccc12)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1
InChIInChI=1S/C31H26FN3O3/c32-23-13-11-21(12-14-23)15-16-35-30(37)26-9-4-10-27(28(26)31(35)38)33-17-19-34(20-18-33)29(36)25-8-3-6-22-5-1-2-7-24(22)25/h1-14H,15-20H2
InChIKeyYYKVUQKHFPDNBQ-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.78
Rot. Bonds5

About 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione

2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42273868) has the molecular formula C31H26FN3O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID42273868
Molecular FormulaC31H26FN3O3
Molecular Weight507.57 g/mol
Exact Mass507.20
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
SMILESO=C(c1cccc2ccccc12)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1
InChIInChI=1S/C31H26FN3O3/c32-23-13-11-21(12-14-23)15-16-35-30(37)26-9-4-10-27(28(26)31(35)38)33-17-19-34(20-18-33)29(36)25-8-3-6-22-5-1-2-7-24(22)25/h1-14H,15-20H2
InChIKeyYYKVUQKHFPDNBQ-UHFFFAOYSA-N
XLogP4.78
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.78
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-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42272800
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 42247226
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone
CID 34229652
2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290620
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42406179
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 171154796
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[4-(3-fluorobenzoyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273706

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione (CID 42273868) is 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione is O=C(c1cccc2ccccc12)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is YYKVUQKHFPDNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O3/c32-23-13-11-21(12-14-23)15-16-35-30(37)26-9-4-10-27(28(26)31(35)38)33-17-19-34(20-18-33)29(36)25-8-3-6-22-5-1-2-7-24(22)25/h1-14H,15-20H2.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione?
2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 507.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42273868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).