(E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol

C18H23F3N4O3 — CID 138528838

IUPAC(E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol
SMILESCOCCN(C)CC1CN(c2cc(/C=C/C(O)C(F)(F)F)cc3nonc23)C1
InChIInChI=1S/C18H23F3N4O3/c1-24(5-6-27-2)9-13-10-25(11-13)15-8-12(3-4-16(26)18(19,20)21)7-14-17(15)23-28-22-14/h3-4,7-8,13,16,26H,5-6,9-11H2,1-2H3/b4-3+
InChIKeySGZNHVFGWMZFET-ONEGZZNKSA-N
MW400.40 g/mol
LogP2.17
Rot. Bonds8

About (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol

(E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol (PubChem CID 138528838) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol
PubChem CID138528838
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name(E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol
SMILESCOCCN(C)CC1CN(c2cc(/C=C/C(O)C(F)(F)F)cc3nonc23)C1
InChIInChI=1S/C18H23F3N4O3/c1-24(5-6-27-2)9-13-10-25(11-13)15-8-12(3-4-16(26)18(19,20)21)7-14-17(15)23-28-22-14/h3-4,7-8,13,16,26H,5-6,9-11H2,1-2H3/b4-3+
InChIKeySGZNHVFGWMZFET-ONEGZZNKSA-N
XLogP2.17
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol (CID 138528838) is (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol is COCCN(C)CC1CN(c2cc(/C=C/C(O)C(F)(F)F)cc3nonc23)C1.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
The InChIKey is SGZNHVFGWMZFET-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-24(5-6-27-2)9-13-10-25(11-13)15-8-12(3-4-16(26)18(19,20)21)7-14-17(15)23-28-22-14/h3-4,7-8,13,16,26H,5-6,9-11H2,1-2H3/b4-3+.
What are the key properties of (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
(E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol has a molecular weight of 400.40 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[4-[3-[[2-methoxyethyl(methyl)amino]methyl]azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol is sourced from PubChem (CID 138528838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).