3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one

C21H20F3N5O2 — CID 26787483

IUPAC3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)16-7-5-15(6-8-16)13-27-9-11-28(12-10-27)19(30)14-29-20(31)17-3-1-2-4-18(17)25-26-29/h1-8H,9-14H2
InChIKeyWDVMPOPQCZFDOC-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.15
Rot. Bonds4

About 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one

3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one (PubChem CID 26787483) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
PubChem CID26787483
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
SMILESO=C(Cn1nnc2ccccc2c1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)16-7-5-15(6-8-16)13-27-9-11-28(12-10-27)19(30)14-29-20(31)17-3-1-2-4-18(17)25-26-29/h1-8H,9-14H2
InChIKeyWDVMPOPQCZFDOC-UHFFFAOYSA-N
XLogP2.15
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one (CID 26787483) is 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one is O=C(Cn1nnc2ccccc2c1=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is WDVMPOPQCZFDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)16-7-5-15(6-8-16)13-27-9-11-28(12-10-27)19(30)14-29-20(31)17-3-1-2-4-18(17)25-26-29/h1-8H,9-14H2.
What are the key properties of 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one?
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 431.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 26787483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).