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

C18H21F3N6O4 — CID 138528819

IUPAC2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol
SMILESOC(C1N=C(c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)NO1)C(F)(F)F
InChIInChI=1S/C18H21F3N6O4/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/h5-6,10,15,17,28H,1-4,7-9H2,(H,22,25)
InChIKeyPHJUNBYCNTYWQW-UHFFFAOYSA-N
MW442.40 g/mol
LogP0.52
Rot. Bonds5

About 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2,5-dihydro-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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol (PubChem CID 138528819) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 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]-2,5-dihydro-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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol
PubChem CID138528819
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol
SMILESOC(C1N=C(c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)NO1)C(F)(F)F
InChIInChI=1S/C18H21F3N6O4/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/h5-6,10,15,17,28H,1-4,7-9H2,(H,22,25)
InChIKeyPHJUNBYCNTYWQW-UHFFFAOYSA-N
XLogP0.52
TPSA108.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
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]-2,5-dihydro-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]-2,5-dihydro-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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol (CID 138528819) is 2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2,5-dihydro-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]-2,5-dihydro-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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol is OC(C1N=C(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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol?
The InChIKey is PHJUNBYCNTYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O4/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/h5-6,10,15,17,28H,1-4,7-9H2,(H,22,25).
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]-2,5-dihydro-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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol has a molecular weight of 442.40 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 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]-2,5-dihydro-1,2,4-oxadiazol-5-yl]ethanol is sourced from PubChem (CID 138528819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).