3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

C26H29FN2O5 — CID 45178306

IUPAC3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(C2(CC(=O)N3CCCC(COc4ccccc4F)C3)CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C26H29FN2O5/c1-28-23(30)14-26(25(28)32,19-9-11-20(33-2)12-10-19)15-24(31)29-13-5-6-18(16-29)17-34-22-8-4-3-7-21(22)27/h3-4,7-12,18H,5-6,13-17H2,1-2H3
InChIKeyALKPFMFWXSLIIF-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.17
Rot. Bonds7

About 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione

3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione (PubChem CID 45178306) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
PubChem CID45178306
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(C2(CC(=O)N3CCCC(COc4ccccc4F)C3)CC(=O)N(C)C2=O)cc1
InChIInChI=1S/C26H29FN2O5/c1-28-23(30)14-26(25(28)32,19-9-11-20(33-2)12-10-19)15-24(31)29-13-5-6-18(16-29)17-34-22-8-4-3-7-21(22)27/h3-4,7-12,18H,5-6,13-17H2,1-2H3
InChIKeyALKPFMFWXSLIIF-UHFFFAOYSA-N
XLogP3.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2-fluorophenyl)-1-methyl-3-[2-[(3R)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42169684
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
(3S)-3-(2-methoxyphenyl)-3-[2-[(3R)-3-methoxypiperidin-1-yl]-2-oxoethyl]-1-methylpyrrolidine-2,5-dione
CID 42377384
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
(3S)-3-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462765
(3R)-3-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 42462732
3-(2-methoxyphenyl)-1-methyl-3-[2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45234214
1-[2-[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 95860963
(3S)-1-cyclopropyl-3-(4-methoxyphenyl)-3-[2-oxo-2-[(3R)-3-propanoylpiperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 42455217
(5R)-5-[3-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 92582884

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione (CID 45178306) is 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione is COc1ccc(C2(CC(=O)N3CCCC(COc4ccccc4F)C3)CC(=O)N(C)C2=O)cc1.
What is the InChIKey of 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is ALKPFMFWXSLIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-28-23(30)14-26(25(28)32,19-9-11-20(33-2)12-10-19)15-24(31)29-13-5-6-18(16-29)17-34-22-8-4-3-7-21(22)27/h3-4,7-12,18H,5-6,13-17H2,1-2H3.
What are the key properties of 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione?
3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 468.53 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 45178306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).