8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

C22H27F4N3O2 — CID 11224478

IUPAC8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C22H27F4N3O2/c23-17-4-3-16(22(24,25)26)13-18(17)28-10-7-27(8-11-28)9-12-29-19(30)14-21(15-20(29)31)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2
InChIKeyXKCZYCVTPRLLOI-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.68
Rot. Bonds4

About 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 11224478) has the molecular formula C22H27F4N3O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID11224478
Molecular FormulaC22H27F4N3O2
Molecular Weight441.47 g/mol
Exact Mass441.20
IUPAC Name8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C22H27F4N3O2/c23-17-4-3-16(22(24,25)26)13-18(17)28-10-7-27(8-11-28)9-12-29-19(30)14-21(15-20(29)31)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2
InChIKeyXKCZYCVTPRLLOI-UHFFFAOYSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione (CID 11224478) is 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is XKCZYCVTPRLLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F4N3O2/c23-17-4-3-16(22(24,25)26)13-18(17)28-10-7-27(8-11-28)9-12-29-19(30)14-21(15-20(29)31)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2.
What are the key properties of 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 441.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-[2-fluoro-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 11224478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).