1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione

C21H26F4N4O4 — CID 70202309

IUPAC1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C1=O
InChIInChI=1S/C21H26F4N4O4/c1-20(2)17(30)26-19(32)29(18(20)31)7-3-6-27-8-10-28(11-9-27)15-5-4-14(22)12-16(15)33-13-21(23,24)25/h4-5,12H,3,6-11,13H2,1-2H3,(H,26,30,32)
InChIKeyXPTSJALWOMJECN-UHFFFAOYSA-N
MW474.46 g/mol
LogP2.38
Rot. Bonds7

About 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione

1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 70202309) has the molecular formula C21H26F4N4O4 and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID70202309
Molecular FormulaC21H26F4N4O4
Molecular Weight474.46 g/mol
Exact Mass474.19
IUPAC Name1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCC1(C)C(=O)NC(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C1=O
InChIInChI=1S/C21H26F4N4O4/c1-20(2)17(30)26-19(32)29(18(20)31)7-3-6-27-8-10-28(11-9-27)15-5-4-14(22)12-16(15)33-13-21(23,24)25/h4-5,12H,3,6-11,13H2,1-2H3,(H,26,30,32)
InChIKeyXPTSJALWOMJECN-UHFFFAOYSA-N
XLogP2.38
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 70207167
2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11190585
1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]piperidine-2,6-dione
CID 11683423
5-methyl-3-[3-[4-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione
CID 70202161
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 10692180
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione
CID 11554265
3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 11260282
3-[(cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione;hydrochloride
CID 69437588
3-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 69079694
1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
CID 70202671
5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
CID 172652679

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 70202309) is 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione is CC1(C)C(=O)NC(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C1=O.
What is the InChIKey of 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is XPTSJALWOMJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O4/c1-20(2)17(30)26-19(32)29(18(20)31)7-3-6-27-8-10-28(11-9-27)15-5-4-14(22)12-16(15)33-13-21(23,24)25/h4-5,12H,3,6-11,13H2,1-2H3,(H,26,30,32).
What are the key properties of 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 474.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-5,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70202309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).