5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide

C16H15F3N4O4 — CID 90284576

IUPAC5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide
SMILESOCC(/N=C(\NO)c1cc(C2OCCO2)c(F)c(F)c1F)c1cnccn1
InChIInChI=1S/C16H15F3N4O4/c17-12-8(5-9(13(18)14(12)19)16-26-3-4-27-16)15(23-25)22-11(7-24)10-6-20-1-2-21-10/h1-2,5-6,11,16,24-25H,3-4,7H2,(H,22,23)
InChIKeyIXZTVULTGODTNO-UHFFFAOYSA-N
MW384.31 g/mol
LogP1.40
Rot. Bonds5

About 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide

5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide (PubChem CID 90284576) has the molecular formula C16H15F3N4O4 and a molecular weight of 384.31 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide
PubChem CID90284576
Molecular FormulaC16H15F3N4O4
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide
SMILESOCC(/N=C(\NO)c1cc(C2OCCO2)c(F)c(F)c1F)c1cnccn1
InChIInChI=1S/C16H15F3N4O4/c17-12-8(5-9(13(18)14(12)19)16-26-3-4-27-16)15(23-25)22-11(7-24)10-6-20-1-2-21-10/h1-2,5-6,11,16,24-25H,3-4,7H2,(H,22,23)
InChIKeyIXZTVULTGODTNO-UHFFFAOYSA-N
XLogP1.40
TPSA109.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide (CID 90284576) is 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide is OCC(/N=C(\NO)c1cc(C2OCCO2)c(F)c(F)c1F)c1cnccn1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide?
The InChIKey is IXZTVULTGODTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O4/c17-12-8(5-9(13(18)14(12)19)16-26-3-4-27-16)15(23-25)22-11(7-24)10-6-20-1-2-21-10/h1-2,5-6,11,16,24-25H,3-4,7H2,(H,22,23).
What are the key properties of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide?
5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide has a molecular weight of 384.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyrazin-2-ylethyl)benzenecarboximidamide is sourced from PubChem (CID 90284576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).