2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C20H21F3N4O4 — CID 118080159

IUPAC2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)OCC(F)(F)F)CC1C
InChIInChI=1S/C20H21F3N4O4/c1-12-7-25(19(29)31-11-20(21,22)23)18-5-14(3-4-17(18)27(12)13(2)28)15-6-24-26(8-15)16-9-30-10-16/h3-6,8,12,16H,7,9-11H2,1-2H3
InChIKeyATPFJCMFXYBPOP-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.38
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080159) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080159
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)OCC(F)(F)F)CC1C
InChIInChI=1S/C20H21F3N4O4/c1-12-7-25(19(29)31-11-20(21,22)23)18-5-14(3-4-17(18)27(12)13(2)28)15-6-24-26(8-15)16-9-30-10-16/h3-6,8,12,16H,7,9-11H2,1-2H3
InChIKeyATPFJCMFXYBPOP-UHFFFAOYSA-N
XLogP3.38
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 118080159) is 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)OCC(F)(F)F)CC1C.
What is the InChIKey of 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ATPFJCMFXYBPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-12-7-25(19(29)31-11-20(21,22)23)18-5-14(3-4-17(18)27(12)13(2)28)15-6-24-26(8-15)16-9-30-10-16/h3-6,8,12,16H,7,9-11H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).