2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol

C21H22F3N5O3 — CID 123599791

About 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol

2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol (PubChem CID 123599791) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol
• PubChem CID: 123599791
• Molecular Formula: C21H22F3N5O3
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.17
• IUPAC Name: 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol
• SMILES: OC(c1cncc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N5O3/c22-21(23,24)20(30)16-5-15(8-25-9-16)14-6-17-19(27-32-26-17)18(7-14)29-11-13(12-29)10-28-1-3-31-4-2-28/h5-9,13,20,30H,1-4,10-12H2
• InChIKey: WENWFTLYFMKTDD-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 87.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol (CID 123599791) is 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol is OC(c1cncc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)c1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol?

The InChIKey is WENWFTLYFMKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c22-21(23,24)20(30)16-5-15(8-25-9-16)14-6-17-19(27-32-26-17)18(7-14)29-11-13(12-29)10-28-1-3-31-4-2-28/h5-9,13,20,30H,1-4,10-12H2.

What are the key properties of 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol?

2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol has a molecular weight of 449.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 123599791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).