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

C21H22F3N5O3 — CID 123163928

IUPAC2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol
SMILESOC(c1ncccc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)20(30)18-15(2-1-3-25-18)14-8-16-19(27-32-26-16)17(9-14)29-11-13(12-29)10-28-4-6-31-7-5-28/h1-3,8-9,13,20,30H,4-7,10-12H2
InChIKeyVQXVEAOABRYGAV-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.65
Rot. Bonds5

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

2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol (PubChem CID 123163928) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol
PubChem CID123163928
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol
SMILESOC(c1ncccc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c22-21(23,24)20(30)18-15(2-1-3-25-18)14-8-16-19(27-32-26-16)17(9-14)29-11-13(12-29)10-28-4-6-31-7-5-28/h1-3,8-9,13,20,30H,4-7,10-12H2
InChIKeyVQXVEAOABRYGAV-UHFFFAOYSA-N
XLogP2.65
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol (CID 123163928) is 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol is OC(c1ncccc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol?
The InChIKey is VQXVEAOABRYGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c22-21(23,24)20(30)18-15(2-1-3-25-18)14-8-16-19(27-32-26-16)17(9-14)29-11-13(12-29)10-28-4-6-31-7-5-28/h1-3,8-9,13,20,30H,4-7,10-12H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol?
2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-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-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol is sourced from PubChem (CID 123163928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).