5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione

C21H19F3N4O3 — CID 18408816

IUPAC5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccccc2)(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-7-4-8-16(13-15)27-9-11-28(12-10-27)20(14-5-2-1-3-6-14)17(29)25-19(31)26-18(20)30/h1-8,13H,9-12H2,(H2,25,26,29,30,31)
InChIKeyMBAOCTDOYGCHKJ-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.09
Rot. Bonds3

About 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione

5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 18408816) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione
PubChem CID18408816
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccccc2)(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)15-7-4-8-16(13-15)27-9-11-28(12-10-27)20(14-5-2-1-3-6-14)17(29)25-19(31)26-18(20)30/h1-8,13H,9-12H2,(H2,25,26,29,30,31)
InChIKeyMBAOCTDOYGCHKJ-UHFFFAOYSA-N
XLogP2.09
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]indene-1,3-dione
CID 15990234
1-(5-phenyl-1H-pyrrol-3-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethane-1,2-dione
CID 141222165
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
3,3-diphenyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-2-one
CID 67359428
N-[(1-phenylcyclopropyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46699763
3-benzyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
CID 45382277
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonyl-1,3-diazinane-2,4-dione
CID 73330086
4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
CID 66783577
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione (CID 18408816) is 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccccc2)(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1.
What is the InChIKey of 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MBAOCTDOYGCHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)15-7-4-8-16(13-15)27-9-11-28(12-10-27)20(14-5-2-1-3-6-14)17(29)25-19(31)26-18(20)30/h1-8,13H,9-12H2,(H2,25,26,29,30,31).
What are the key properties of 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 432.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 18408816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).