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

C18H19F3N6O4 — CID 123713320

IUPAC2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESOC(c1nc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)no1)C(F)(F)F
InChIInChI=1S/C18H19F3N6O4/c19-18(20,21)15(28)17-22-16(25-30-17)11-5-12-14(24-31-23-12)13(6-11)27-8-10(9-27)7-26-1-3-29-4-2-26/h5-6,10,15,28H,1-4,7-9H2
InChIKeyIYRMARPIAWIKDX-UHFFFAOYSA-N
MW440.38 g/mol
LogP1.64
Rot. Bonds5

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

2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 123713320) has the molecular formula C18H19F3N6O4 and a molecular weight of 440.38 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]-1,2,4-oxadiazol-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID123713320
Molecular FormulaC18H19F3N6O4
Molecular Weight440.38 g/mol
Exact Mass440.14
IUPAC Name2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]ethanol
SMILESOC(c1nc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)no1)C(F)(F)F
InChIInChI=1S/C18H19F3N6O4/c19-18(20,21)15(28)17-22-16(25-30-17)11-5-12-14(24-31-23-12)13(6-11)27-8-10(9-27)7-26-1-3-29-4-2-26/h5-6,10,15,28H,1-4,7-9H2
InChIKeyIYRMARPIAWIKDX-UHFFFAOYSA-N
XLogP1.64
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]ethanol with MolForge

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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]-1,2,4-oxadiazol-5-yl]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]-1,2,4-oxadiazol-5-yl]ethanol (CID 123713320) is 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]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]-1,2,4-oxadiazol-5-yl]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]-1,2,4-oxadiazol-5-yl]ethanol is OC(c1nc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)no1)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]-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is IYRMARPIAWIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O4/c19-18(20,21)15(28)17-22-16(25-30-17)11-5-12-14(24-31-23-12)13(6-11)27-8-10(9-27)7-26-1-3-29-4-2-26/h5-6,10,15,28H,1-4,7-9H2.
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]-1,2,4-oxadiazol-5-yl]ethanol?
2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 440.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 10 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]-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 123713320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).