[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C17H18F3N3O4 — CID 2403986

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)NCC(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C17H18F3N3O4/c1-10(2)7-23-15(25)12-6-4-3-5-11(12)14(22-23)16(26)27-8-13(24)21-9-17(18,19)20/h3-6,10H,7-9H2,1-2H3,(H,21,24)
InChIKeyBLNPSIMUMHDALD-UHFFFAOYSA-N
MW385.34 g/mol
LogP1.89
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 2403986) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID2403986
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)NCC(F)(F)F)c2ccccc2c1=O
InChIInChI=1S/C17H18F3N3O4/c1-10(2)7-23-15(25)12-6-4-3-5-11(12)14(22-23)16(26)27-8-13(24)21-9-17(18,19)20/h3-6,10H,7-9H2,1-2H3,(H,21,24)
InChIKeyBLNPSIMUMHDALD-UHFFFAOYSA-N
XLogP1.89
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 2403986) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)NCC(F)(F)F)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is BLNPSIMUMHDALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-10(2)7-23-15(25)12-6-4-3-5-11(12)14(22-23)16(26)27-8-13(24)21-9-17(18,19)20/h3-6,10H,7-9H2,1-2H3,(H,21,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2403986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).