3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione

C15H10F6N4O2 — CID 132542942

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)C(=O)N1
InChIInChI=1S/C15H10F6N4O2/c16-14(17,18)8-3-7(4-9(5-8)15(19,20)21)10-6-25(24-23-10)11-1-2-12(26)22-13(11)27/h3-6,11H,1-2H2,(H,22,26,27)
InChIKeyLPXDXTBQQWRVEG-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.96
Rot. Bonds2

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione

3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione (PubChem CID 132542942) has the molecular formula C15H10F6N4O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione
PubChem CID132542942
Molecular FormulaC15H10F6N4O2
Molecular Weight392.26 g/mol
Exact Mass392.07
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)C(=O)N1
InChIInChI=1S/C15H10F6N4O2/c16-14(17,18)8-3-7(4-9(5-8)15(19,20)21)10-6-25(24-23-10)11-1-2-12(26)22-13(11)27/h3-6,11H,1-2H2,(H,22,26,27)
InChIKeyLPXDXTBQQWRVEG-UHFFFAOYSA-N
XLogP2.96
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methylthiophene;3-[4-(5-methylthiophen-3-yl)triazol-1-yl]piperidine-2,6-dione
CID 175493443
3-(4-thiophen-2-yltriazol-1-yl)piperidine-2,6-dione
CID 150360407
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
CID 167826196
(1S,5R)-3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 57340861
N-[[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]methyl]-4-formylbenzamide
CID 177059959
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-8-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 59472500
3-[4-[(3-oxo-1H-isoindol-2-yl)methyl]triazol-1-yl]piperidine-2,6-dione
CID 132542943
3-(4-bromopyrazol-1-yl)piperidine-2,6-dione
CID 135273234
ethyl 3-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]propanoate
CID 166431054
(11S)-5-[3,5-bis(trifluoromethyl)phenyl]-1,4,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-2,10-dione
CID 169133685
3-[4-[4-[[4-(2-morpholin-4-ylethyl)phenyl]methoxy]thiophen-3-yl]triazol-1-yl]piperidine-2,6-dione
CID 150892676
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-2-[4-[1-(2,6-dioxopiperidin-3-yl)triazol-4-yl]thiophen-2-yl]acetamide
CID 177059967

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione (CID 132542942) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)C(=O)N1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione?
The InChIKey is LPXDXTBQQWRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N4O2/c16-14(17,18)8-3-7(4-9(5-8)15(19,20)21)10-6-25(24-23-10)11-1-2-12(26)22-13(11)27/h3-6,11H,1-2H2,(H,22,26,27).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione?
3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione has a molecular weight of 392.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 132542942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).