3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid

C16H9Cl3F3N3O3 — CID 164851503

IUPAC3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(/N=C2/CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1Cl
InChIInChI=1S/C16H9Cl3F3N3O3/c17-8-3-7(4-9(18)5-8)15(16(20,21)22)6-12(25-28-15)23-11-2-1-10(19)13(24-11)14(26)27/h1-5H,6H2,(H,26,27)(H,23,24,25)
InChIKeyOMSPJRKAZKXDBA-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.15
Rot. Bonds3

About 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid

3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid (PubChem CID 164851503) has the molecular formula C16H9Cl3F3N3O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid
PubChem CID164851503
Molecular FormulaC16H9Cl3F3N3O3
Molecular Weight454.62 g/mol
Exact Mass452.97
IUPAC Name3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc(/N=C2/CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1Cl
InChIInChI=1S/C16H9Cl3F3N3O3/c17-8-3-7(4-9(18)5-8)15(16(20,21)22)6-12(25-28-15)23-11-2-1-10(19)13(24-11)14(26)27/h1-5H,6H2,(H,26,27)(H,23,24,25)
InChIKeyOMSPJRKAZKXDBA-UHFFFAOYSA-N
XLogP5.15
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid (CID 164851503) is 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid is O=C(O)c1nc(/N=C2/CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1Cl.
What is the InChIKey of 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid?
The InChIKey is OMSPJRKAZKXDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3F3N3O3/c17-8-3-7(4-9(18)5-8)15(16(20,21)22)6-12(25-28-15)23-11-2-1-10(19)13(24-11)14(26)27/h1-5H,6H2,(H,26,27)(H,23,24,25).
What are the key properties of 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid?
3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid has a molecular weight of 454.62 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-1,2-oxazolidin-3-ylidene]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 164851503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).