2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione

C20H24F3N5O3 — CID 44621539

IUPAC2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
SMILESCCCCn1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H24F3N5O3/c1-3-4-9-28-19(31)25(2)18(30)16(24-28)26-10-12-27(13-11-26)17(29)14-7-5-6-8-15(14)20(21,22)23/h5-8H,3-4,9-13H2,1-2H3
InChIKeyAROJJNWSBAEDAI-UHFFFAOYSA-N
MW439.44 g/mol
LogP1.72
Rot. Bonds5

About 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione

2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione (PubChem CID 44621539) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
PubChem CID44621539
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
SMILESCCCCn1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C20H24F3N5O3/c1-3-4-9-28-19(31)25(2)18(30)16(24-28)26-10-12-27(13-11-26)17(29)14-7-5-6-8-15(14)20(21,22)23/h5-8H,3-4,9-13H2,1-2H3
InChIKeyAROJJNWSBAEDAI-UHFFFAOYSA-N
XLogP1.72
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione (CID 44621539) is 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione is CCCCn1nc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is AROJJNWSBAEDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-3-4-9-28-19(31)25(2)18(30)16(24-28)26-10-12-27(13-11-26)17(29)14-7-5-6-8-15(14)20(21,22)23/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione?
2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 439.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 44621539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).