4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one

C16H12Cl3FN4O3 — CID 176872228

IUPAC4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one
SMILESNc1c(Cl)c(F)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl
InChIInChI=1S/C16H12Cl3FN4O3/c17-8-3-1-7(2-4-8)9(25)5-10-22-11(27-23-10)6-24-15(20)12(18)14(21)13(19)16(24)26/h1-4,9,25H,5-6,21H2/t9-/m0/s1
InChIKeyKIBVSVHFGDFVCK-VIFPVBQESA-N
MW433.65 g/mol
LogP3.24
Rot. Bonds5

About 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one

4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one (PubChem CID 176872228) has the molecular formula C16H12Cl3FN4O3 and a molecular weight of 433.65 g/mol. Its IUPAC name is 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one.

Molecular Properties

Compound Name4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one
PubChem CID176872228
Molecular FormulaC16H12Cl3FN4O3
Molecular Weight433.65 g/mol
Exact Mass432.00
IUPAC Name4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one
SMILESNc1c(Cl)c(F)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl
InChIInChI=1S/C16H12Cl3FN4O3/c17-8-3-1-7(2-4-8)9(25)5-10-22-11(27-23-10)6-24-15(20)12(18)14(21)13(19)16(24)26/h1-4,9,25H,5-6,21H2/t9-/m0/s1
InChIKeyKIBVSVHFGDFVCK-VIFPVBQESA-N
XLogP3.24
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one?
The IUPAC name of 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one (CID 176872228) is 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one.
What is the SMILES notation for 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one?
The canonical SMILES for 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one is Nc1c(Cl)c(F)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c(=O)c1Cl.
What is the InChIKey of 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one?
The InChIKey is KIBVSVHFGDFVCK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12Cl3FN4O3/c17-8-3-1-7(2-4-8)9(25)5-10-22-11(27-23-10)6-24-15(20)12(18)14(21)13(19)16(24)26/h1-4,9,25H,5-6,21H2/t9-/m0/s1.
What are the key properties of 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one?
4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one has a molecular weight of 433.65 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dichloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-fluoropyridin-2-one is sourced from PubChem (CID 176872228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).