4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione

C26H34F3N3O2 — CID 14086524

IUPAC4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
SMILESO=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F3N3O2/c27-26(28,29)20-7-4-8-21(17-20)31-15-13-30(14-16-31)11-1-2-12-32-24(33)22-18-5-3-6-19(10-9-18)23(22)25(32)34/h4,7-8,17-19,22-23H,1-3,5-6,9-16H2
InChIKeySBJVGEUWCALWNH-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.42
Rot. Bonds6

About 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione

4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione (PubChem CID 14086524) has the molecular formula C26H34F3N3O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione.

Molecular Properties

Compound Name4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
PubChem CID14086524
Molecular FormulaC26H34F3N3O2
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Name4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
SMILESO=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H34F3N3O2/c27-26(28,29)20-7-4-8-21(17-20)31-15-13-30(14-16-31)11-1-2-12-32-24(33)22-18-5-3-6-19(10-9-18)23(22)25(32)34/h4,7-8,17-19,22-23H,1-3,5-6,9-16H2
InChIKeySBJVGEUWCALWNH-UHFFFAOYSA-N
XLogP4.42
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 14086477
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
1-ethyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 59144857
4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4608305
2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
CID 112837949
1-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]ethanone
CID 157343351

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
The IUPAC name of 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione (CID 14086524) is 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione.
What is the SMILES notation for 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
The canonical SMILES for 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione is O=C1C2C3CCCC(CC3)C2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
The InChIKey is SBJVGEUWCALWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O2/c27-26(28,29)20-7-4-8-21(17-20)31-15-13-30(14-16-31)11-1-2-12-32-24(33)22-18-5-3-6-19(10-9-18)23(22)25(32)34/h4,7-8,17-19,22-23H,1-3,5-6,9-16H2.
What are the key properties of 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione?
4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione has a molecular weight of 477.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione is sourced from PubChem (CID 14086524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).