2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline

C22H22F3N5O — CID 58548119

IUPAC2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline
SMILESFC(F)(F)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)16-7-11-29(12-8-16)20-21(27-10-9-26-20)31-17-13-30(14-17)19-6-5-15-3-1-2-4-18(15)28-19/h1-6,9-10,16-17H,7-8,11-14H2
InChIKeyROJFCTWDYZLZFG-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.07
Rot. Bonds4

About 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline

2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline (PubChem CID 58548119) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline
PubChem CID58548119
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline
SMILESFC(F)(F)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C22H22F3N5O/c23-22(24,25)16-7-11-29(12-8-16)20-21(27-10-9-26-20)31-17-13-30(14-17)19-6-5-15-3-1-2-4-18(15)28-19/h1-6,9-10,16-17H,7-8,11-14H2
InChIKeyROJFCTWDYZLZFG-UHFFFAOYSA-N
XLogP4.07
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline (CID 58548119) is 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline is FC(F)(F)C1CCN(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
The InChIKey is ROJFCTWDYZLZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c23-22(24,25)16-7-11-29(12-8-16)20-21(27-10-9-26-20)31-17-13-30(14-17)19-6-5-15-3-1-2-4-18(15)28-19/h1-6,9-10,16-17H,7-8,11-14H2.
What are the key properties of 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline?
2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline has a molecular weight of 429.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]oxyazetidin-1-yl]quinoline is sourced from PubChem (CID 58548119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).