3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C27H31FN2O3 — CID 110551680

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H31FN2O3/c1-17(2)16-33-21-11-9-20(10-12-21)24-25(29-14-18(3)13-19(4)15-29)27(32)30(26(24)31)23-8-6-5-7-22(23)28/h5-12,17-19H,13-16H2,1-4H3
InChIKeyCBXAJLGRARUMNM-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.12
Rot. Bonds6

About 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551680) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551680
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccccc3F)C2=O)cc1
InChIInChI=1S/C27H31FN2O3/c1-17(2)16-33-21-11-9-20(10-12-21)24-25(29-14-18(3)13-19(4)15-29)27(32)30(26(24)31)23-8-6-5-7-22(23)28/h5-12,17-19H,13-16H2,1-4H3
InChIKeyCBXAJLGRARUMNM-UHFFFAOYSA-N
XLogP5.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.12
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

3-(3,5-dimethylpiperidin-1-yl)-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
CID 110561377
3-(3,5-dimethylpiperidin-1-yl)-1-(4-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551828
1-(2-fluorophenyl)-3-(3-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575819
3-(2,6-dimethylmorpholin-4-yl)-1-(2-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575824
1-(2-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575818
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110557240
1-(3,4-difluorophenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548061
1-(4-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551827
3-(4-methoxyphenyl)-4-(3-methylpiperidin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110557762
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110547933
1-(2,3-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110551744
3-(3,5-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577232

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110551680) is 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CC(C)CC(C)C3)C(=O)N(c3ccccc3F)C2=O)cc1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is CBXAJLGRARUMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-17(2)16-33-21-11-9-20(10-12-21)24-25(29-14-18(3)13-19(4)15-29)27(32)30(26(24)31)23-8-6-5-7-22(23)28/h5-12,17-19H,13-16H2,1-4H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 450.55 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-(2-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).