3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C22H25F3N4O2 — CID 126952560

IUPAC3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESFC(F)(F)Cn1ccc2c(OC3CCN(Cc4cnn5c4COCC5)CC3)cccc21
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)15-28-9-6-18-19(28)2-1-3-21(18)31-17-4-7-27(8-5-17)13-16-12-26-29-10-11-30-14-20(16)29/h1-3,6,9,12,17H,4-5,7-8,10-11,13-15H2
InChIKeyLTABRSUELLOFPO-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.97
Rot. Bonds5

About 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 126952560) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID126952560
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESFC(F)(F)Cn1ccc2c(OC3CCN(Cc4cnn5c4COCC5)CC3)cccc21
InChIInChI=1S/C22H25F3N4O2/c23-22(24,25)15-28-9-6-18-19(28)2-1-3-21(18)31-17-4-7-27(8-5-17)13-16-12-26-29-10-11-30-14-20(16)29/h1-3,6,9,12,17H,4-5,7-8,10-11,13-15H2
InChIKeyLTABRSUELLOFPO-UHFFFAOYSA-N
XLogP3.97
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 126952560) is 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is FC(F)(F)Cn1ccc2c(OC3CCN(Cc4cnn5c4COCC5)CC3)cccc21.
What is the InChIKey of 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is LTABRSUELLOFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c23-22(24,25)15-28-9-6-18-19(28)2-1-3-21(18)31-17-4-7-27(8-5-17)13-16-12-26-29-10-11-30-14-20(16)29/h1-3,6,9,12,17H,4-5,7-8,10-11,13-15H2.
What are the key properties of 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 434.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2,2,2-trifluoroethyl)indol-4-yl]oxypiperidin-1-yl]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 126952560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).