1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one

C22H23F3N2O2 — CID 164670953

IUPAC1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one
SMILESCn1c(=O)c(C(COC(C)(C)C)c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C22H23F3N2O2/c1-21(2,3)29-13-16(14-9-11-15(12-10-14)22(23,24)25)19-20(28)27(4)18-8-6-5-7-17(18)26-19/h5-12,16H,13H2,1-4H3
InChIKeyPRORPNDSSZMUQO-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.90
Rot. Bonds4

About 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one

1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one (PubChem CID 164670953) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one
PubChem CID164670953
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one
SMILESCn1c(=O)c(C(COC(C)(C)C)c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIInChI=1S/C22H23F3N2O2/c1-21(2,3)29-13-16(14-9-11-15(12-10-14)22(23,24)25)19-20(28)27(4)18-8-6-5-7-17(18)26-19/h5-12,16H,13H2,1-4H3
InChIKeyPRORPNDSSZMUQO-UHFFFAOYSA-N
XLogP4.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-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 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one?
The IUPAC name of 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one (CID 164670953) is 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one.
What is the SMILES notation for 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one?
The canonical SMILES for 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one is Cn1c(=O)c(C(COC(C)(C)C)c2ccc(C(F)(F)F)cc2)nc2ccccc21.
What is the InChIKey of 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one?
The InChIKey is PRORPNDSSZMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-21(2,3)29-13-16(14-9-11-15(12-10-14)22(23,24)25)19-20(28)27(4)18-8-6-5-7-17(18)26-19/h5-12,16H,13H2,1-4H3.
What are the key properties of 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one?
1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one has a molecular weight of 404.43 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one is sourced from PubChem (CID 164670953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).