3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C19H23F3N4O2 — CID 18081601

IUPAC3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)14-4-3-5-15(12-14)25-10-8-24(9-11-25)13-26-16(27)18(23-17(26)28)6-1-2-7-18/h3-5,12H,1-2,6-11,13H2,(H,23,28)
InChIKeyIMJZSJJQMZHSRK-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.65
Rot. Bonds3

About 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 18081601) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID18081601
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Name3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESO=C1NC2(CCCC2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H23F3N4O2/c20-19(21,22)14-4-3-5-15(12-14)25-10-8-24(9-11-25)13-26-16(27)18(23-17(26)28)6-1-2-7-18/h3-5,12H,1-2,6-11,13H2,(H,23,28)
InChIKeyIMJZSJJQMZHSRK-UHFFFAOYSA-N
XLogP2.65
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 32746601
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 26937799
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-hydroxy-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 54503902
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958
3-(2-fluorophenyl)-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 70684752
3,3-diphenyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-2-one
CID 67359428
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2701790
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
(1-aminocyclopentyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119828301

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 18081601) is 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is O=C1NC2(CCCC2)C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is IMJZSJJQMZHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c20-19(21,22)14-4-3-5-15(12-14)25-10-8-24(9-11-25)13-26-16(27)18(23-17(26)28)6-1-2-7-18/h3-5,12H,1-2,6-11,13H2,(H,23,28).
What are the key properties of 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 396.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 18081601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).