(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione

C26H29FN2O4 — CID 42464813

IUPAC(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3)C2)(c2ccccc2F)C1=O
InChIInChI=1S/C26H29FN2O4/c1-33-15-14-29-24(31)17-26(25(29)32,21-11-5-6-12-22(21)27)16-23(30)28-13-7-10-20(18-28)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3/t20-,26-/m0/s1
InChIKeyMCUALZXKYDXEKN-FNZWTVRRSA-N
MW452.53 g/mol
LogP3.27
Rot. Bonds7

About (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione

(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 42464813) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID42464813
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3)C2)(c2ccccc2F)C1=O
InChIInChI=1S/C26H29FN2O4/c1-33-15-14-29-24(31)17-26(25(29)32,21-11-5-6-12-22(21)27)16-23(30)28-13-7-10-20(18-28)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3/t20-,26-/m0/s1
InChIKeyMCUALZXKYDXEKN-FNZWTVRRSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.27
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

(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42380137
(3S)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 42365826
ethyl (3R)-1-[2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-3-carboxylate
CID 42471463
(3S)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42436297
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 125161168
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 126462173
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118756092
3-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45182791
(3S)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-3-[2-[(3S)-4-methyl-3-phenylpiperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 29084538
(3S)-3-[2-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42479638
(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279132

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 42464813) is (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione is COCCN1C(=O)C[C@@](CC(=O)N2CCC[C@H](c3ccccc3)C2)(c2ccccc2F)C1=O.
What is the InChIKey of (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is MCUALZXKYDXEKN-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-33-15-14-29-24(31)17-26(25(29)32,21-11-5-6-12-22(21)27)16-23(30)28-13-7-10-20(18-28)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3/t20-,26-/m0/s1.
What are the key properties of (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione?
(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 452.53 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-[(3R)-3-phenylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 42464813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).