2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione

C28H26FN3O4 — CID 42272800

IUPAC2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C([C@@H](O)c1ccccc1)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1
InChIInChI=1S/C28H26FN3O4/c29-21-11-9-19(10-12-21)13-14-32-26(34)22-7-4-8-23(24(22)27(32)35)30-15-17-31(18-16-30)28(36)25(33)20-5-2-1-3-6-20/h1-12,25,33H,13-18H2/t25-/m0/s1
InChIKeyKLYYXQSKFDHLHP-VWLOTQADSA-N
MW487.53 g/mol
LogP3.05
Rot. Bonds6

About 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione

2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 42272800) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID42272800
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C([C@@H](O)c1ccccc1)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1
InChIInChI=1S/C28H26FN3O4/c29-21-11-9-19(10-12-21)13-14-32-26(34)22-7-4-8-23(24(22)27(32)35)30-15-17-31(18-16-30)28(36)25(33)20-5-2-1-3-6-20/h1-12,25,33H,13-18H2/t25-/m0/s1
InChIKeyKLYYXQSKFDHLHP-VWLOTQADSA-N
XLogP3.05
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]isoindole-1,3-dione
CID 42273868
1-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 111538787
4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 42484305
4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
CID 42247226
2-[2-(3-fluorophenyl)ethyl]-4-[4-(furan-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
CID 26341547
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
CID 42485012
2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290620
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
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113202138
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
(2S,3R)-6-(4-fluorophenyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-hydroxyhexanal
CID 89012877

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione (CID 42272800) is 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione is O=C([C@@H](O)c1ccccc1)N1CCN(c2cccc3c2C(=O)N(CCc2ccc(F)cc2)C3=O)CC1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is KLYYXQSKFDHLHP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26FN3O4/c29-21-11-9-19(10-12-21)13-14-32-26(34)22-7-4-8-23(24(22)27(32)35)30-15-17-31(18-16-30)28(36)25(33)20-5-2-1-3-6-20/h1-12,25,33H,13-18H2/t25-/m0/s1.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione?
2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 487.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 42272800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).