3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C22H22FN3O3 — CID 110543515

IUPAC3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCCC(CO)C2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H22FN3O3/c23-17-8-6-16(7-9-17)19-20(25-11-3-4-15(12-25)14-27)22(29)26(21(19)28)13-18-5-1-2-10-24-18/h1-2,5-10,15,27H,3-4,11-14H2
InChIKeyOPWURMTWGOPOSN-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.21
Rot. Bonds5

About 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110543515) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110543515
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc(F)cc2)=C(N2CCCC(CO)C2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C22H22FN3O3/c23-17-8-6-16(7-9-17)19-20(25-11-3-4-15(12-25)14-27)22(29)26(21(19)28)13-18-5-1-2-10-24-18/h1-2,5-10,15,27H,3-4,11-14H2
InChIKeyOPWURMTWGOPOSN-UHFFFAOYSA-N
XLogP2.21
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.21
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

3-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110543503
1-[(4-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556647
1-[(2-fluorophenyl)methyl]-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572883
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[(4-methylphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559018
1-(4-fluorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110560496
3-(3-methylpiperidin-1-yl)-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576489
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110569171
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559438
1-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110545127
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572162
1-(furan-2-ylmethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559126
1-ethyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572452

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110543515) is 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is O=C1C(c2ccc(F)cc2)=C(N2CCCC(CO)C2)C(=O)N1Cc1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is OPWURMTWGOPOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-17-8-6-16(7-9-17)19-20(25-11-3-4-15(12-25)14-27)22(29)26(21(19)28)13-18-5-1-2-10-24-18/h1-2,5-10,15,27H,3-4,11-14H2.
What are the key properties of 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 395.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).