[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

C16H10Cl3FN4O4 — CID 35367713

IUPAC[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c1Cl
InChIInChI=1S/C16H10Cl3FN4O4/c17-11-13(21)12(18)15(19)23-14(11)16(25)27-6-10-22-9(24-28-10)5-26-8-3-1-7(20)2-4-8/h1-4H,5-6H2,(H2,21,23)
InChIKeyVBWQPOHLSVHOES-UHFFFAOYSA-N
MW447.64 g/mol
LogP4.08
Rot. Bonds6

About [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 35367713) has the molecular formula C16H10Cl3FN4O4 and a molecular weight of 447.64 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID35367713
Molecular FormulaC16H10Cl3FN4O4
Molecular Weight447.64 g/mol
Exact Mass445.98
IUPAC Name[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c1Cl
InChIInChI=1S/C16H10Cl3FN4O4/c17-11-13(21)12(18)15(19)23-14(11)16(25)27-6-10-22-9(24-28-10)5-26-8-3-1-7(20)2-4-8/h1-4H,5-6H2,(H2,21,23)
InChIKeyVBWQPOHLSVHOES-UHFFFAOYSA-N
XLogP4.08
TPSA113.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-amino-4-chlorobenzoate
CID 46544136
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-bromobenzoate
CID 35460181
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dihydroxybenzoate
CID 35530869
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2,3,4-trimethoxybenzoate
CID 35481779
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-ethoxybenzoate
CID 35481608
4-O-ethyl 2-O-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 31046973
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-methyl-2-phenylpropanoate
CID 46544043
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
CID 31057212
(2S)-2-amino-N-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842810
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(9-oxoacridin-10-yl)acetate
CID 46510880
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 35512107
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46510952

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 35367713) is [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCc2nc(COc3ccc(F)cc3)no2)c1Cl.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is VBWQPOHLSVHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3FN4O4/c17-11-13(21)12(18)15(19)23-14(11)16(25)27-6-10-22-9(24-28-10)5-26-8-3-1-7(20)2-4-8/h1-4H,5-6H2,(H2,21,23).
What are the key properties of [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 447.64 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 35367713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).