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

C17H16F3N3O4 — CID 90284402

IUPAC5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
SMILESOCC(/N=C(\NO)c1cc(C2OCCO2)c(F)c(F)c1F)c1ccncc1
InChIInChI=1S/C17H16F3N3O4/c18-13-10(7-11(14(19)15(13)20)17-26-5-6-27-17)16(23-25)22-12(8-24)9-1-3-21-4-2-9/h1-4,7,12,17,24-25H,5-6,8H2,(H,22,23)
InChIKeyUKALZVHSSBETTA-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.00
Rot. Bonds5

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

5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide (PubChem CID 90284402) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
PubChem CID90284402
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide
SMILESOCC(/N=C(\NO)c1cc(C2OCCO2)c(F)c(F)c1F)c1ccncc1
InChIInChI=1S/C17H16F3N3O4/c18-13-10(7-11(14(19)15(13)20)17-26-5-6-27-17)16(23-25)22-12(8-24)9-1-3-21-4-2-9/h1-4,7,12,17,24-25H,5-6,8H2,(H,22,23)
InChIKeyUKALZVHSSBETTA-UHFFFAOYSA-N
XLogP2.00
TPSA96.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-pyridin-4-ylethyl)benzenecarboximidamide?
The IUPAC name of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide (CID 90284402) is 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide.
What is the SMILES notation for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide?
The canonical SMILES for 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide is OCC(/N=C(\NO)c1cc(C2OCCO2)c(F)c(F)c1F)c1ccncc1.
What is the InChIKey of 5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide?
The InChIKey is UKALZVHSSBETTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c18-13-10(7-11(14(19)15(13)20)17-26-5-6-27-17)16(23-25)22-12(8-24)9-1-3-21-4-2-9/h1-4,7,12,17,24-25H,5-6,8H2,(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-pyridin-4-ylethyl)benzenecarboximidamide?
5-(1,3-dioxolan-2-yl)-2,3,4-trifluoro-N-hydroxy-N'-(2-hydroxy-1-pyridin-4-ylethyl)benzenecarboximidamide has a molecular weight of 383.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyridin-4-ylethyl)benzenecarboximidamide is sourced from PubChem (CID 90284402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).