[[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate

C18H21F3N6O5 — CID 154033374

IUPAC[[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate
SMILESNC(=NOC(=O)C(O)C(F)(F)F)c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1
InChIInChI=1S/C18H21F3N6O5/c19-18(20,21)15(28)17(29)31-25-16(22)11-5-12-14(24-32-23-12)13(6-11)27-8-10(9-27)7-26-1-3-30-4-2-26/h5-6,10,15,28H,1-4,7-9H2,(H2,22,25)
InChIKeyWIHPUUHCWSKJNR-UHFFFAOYSA-N
MW458.40 g/mol
LogP0.08
Rot. Bonds6

About [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate

[[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 154033374) has the molecular formula C18H21F3N6O5 and a molecular weight of 458.40 g/mol. Its IUPAC name is [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Name[[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID154033374
Molecular FormulaC18H21F3N6O5
Molecular Weight458.40 g/mol
Exact Mass458.15
IUPAC Name[[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate
SMILESNC(=NOC(=O)C(O)C(F)(F)F)c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1
InChIInChI=1S/C18H21F3N6O5/c19-18(20,21)15(28)17(29)31-25-16(22)11-5-12-14(24-32-23-12)13(6-11)27-8-10(9-27)7-26-1-3-30-4-2-26/h5-6,10,15,28H,1-4,7-9H2,(H2,22,25)
InChIKeyWIHPUUHCWSKJNR-UHFFFAOYSA-N
XLogP0.08
TPSA139.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate (CID 154033374) is [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate is NC(=NOC(=O)C(O)C(F)(F)F)c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1.
What is the InChIKey of [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is WIHPUUHCWSKJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O5/c19-18(20,21)15(28)17(29)31-25-16(22)11-5-12-14(24-32-23-12)13(6-11)27-8-10(9-27)7-26-1-3-30-4-2-26/h5-6,10,15,28H,1-4,7-9H2,(H2,22,25).
What are the key properties of [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate?
[[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 458.40 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]methylidene]amino] 3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 154033374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).