3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid

C18H20F4N2O4 — CID 175829694

IUPAC3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(c2ccc(C3CCNCC3)c(F)c2)C(=O)N1
InChIInChI=1S/C16H19FN2O2.C2HF3O2/c17-14-9-11(13-3-4-15(20)19-16(13)21)1-2-12(14)10-5-7-18-8-6-10;3-2(4,5)1(6)7/h1-2,9-10,13,18H,3-8H2,(H,19,20,21);(H,6,7)
InChIKeyOHTJUYVQTFPXJS-UHFFFAOYSA-N
MW404.36 g/mol
LogP2.45
Rot. Bonds2

About 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid

3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 175829694) has the molecular formula C18H20F4N2O4 and a molecular weight of 404.36 g/mol. Its IUPAC name is 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID175829694
Molecular FormulaC18H20F4N2O4
Molecular Weight404.36 g/mol
Exact Mass404.14
IUPAC Name3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC(c2ccc(C3CCNCC3)c(F)c2)C(=O)N1
InChIInChI=1S/C16H19FN2O2.C2HF3O2/c17-14-9-11(13-3-4-15(20)19-16(13)21)1-2-12(14)10-5-7-18-8-6-10;3-2(4,5)1(6)7/h1-2,9-10,13,18H,3-8H2,(H,19,20,21);(H,6,7)
InChIKeyOHTJUYVQTFPXJS-UHFFFAOYSA-N
XLogP2.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
CID 177364562
3-[3-fluoro-4-(hydroxymethyl)phenyl]piperidine-2,6-dione
CID 167463182
3-(4-fluoro-3-piperazin-1-ylphenyl)piperidine-2,6-dione
CID 177028079
3-[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]piperidine-2,6-dione
CID 170953722
ethane;3-(2-fluoro-4-methylphenyl)piperidine-2,6-dione
CID 176684006
3-(2-fluoro-4-piperidin-4-ylanilino)piperidine-2,6-dione
CID 156505691
4-[4-fluoro-2-(3-fluoro-4-methylphenyl)sulfanylphenyl]piperidine;2,2,2-trifluoroacetic acid
CID 140503528
3-(3-piperidin-4-yloxyphenyl)piperidine-2,6-dione
CID 170325193
2-[4-[4-(2,6-dioxopiperidin-3-yl)-2,5-difluorophenyl]piperidin-1-yl]acetic acid
CID 166472394
[5-[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]-3-fluoro-6-methyl-2-pyridinyl] trifluoromethanesulfonate
CID 176933258
3-[4-(3,3-difluoropiperidin-4-yl)-3-fluoroanilino]piperidine-2,6-dione
CID 166168180
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-piperidin-4-ylisoindole-1,3-dione
CID 170313071

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid (CID 175829694) is 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(c2ccc(C3CCNCC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is OHTJUYVQTFPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2.C2HF3O2/c17-14-9-11(13-3-4-15(20)19-16(13)21)1-2-12(14)10-5-7-18-8-6-10;3-2(4,5)1(6)7/h1-2,9-10,13,18H,3-8H2,(H,19,20,21);(H,6,7).
What are the key properties of 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid?
3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 404.36 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-piperidin-4-ylphenyl)piperidine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175829694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).