tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride

C74H86Cl2F10N16O17 — CID 167641011

About tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride

tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride (PubChem CID 167641011) has the molecular formula C74H86Cl2F10N16O17 and a molecular weight of 1732.48 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride
• PubChem CID: 167641011
• Molecular Formula: C74H86Cl2F10N16O17
• Molecular Weight: 1732.48 g/mol
• Exact Mass: 1730.56
• IUPAC Name: tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)O)CCOCC1.CC(C)(C)OC(=O)NC1(c2nc(-c3cccc(F)c3)no2)CCOCC1.Cl.Cl.Cn1nc(C(F)(F)F)cc1C(=O)NC1(c2nc(-c3cccc(F)c3)no2)CCOCC1.Cn1nc(C(F)(F)F)cc1C(=O)O.NC(=NO)c1cccc(F)c1.NC1(c2nc(-c3cccc(F)c3)no2)CCOCC1
• InChI: InChI=1S/C19H17F4N5O3.C18H22FN3O4.C13H14FN3O2.C11H19NO5.C7H7FN2O.C6H5F3N2O2.2ClH/c1-28-13(10-14(26-28)19(21,22)23)16(29)25-18(5-7-30-8-6-18)17-24-15(27-31-17)11-3-2-4-12(20)9-11;1-17(2,3)25-16(23)21-18(7-9-24-10-8-18)15-20-14(22-26-15)12-5-4-6-13(19)11-12;14-10-3-1-2-9(8-10)11-16-12(19-17-11)13(15)4-6-18-7-5-13;1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11;8-6-3-1-2-5(4-6)7(9)10-11;1-11-3(5(12)13)2-4(10-11)6(7,8)9;;/h2-4,9-10H,5-8H2,1H3,(H,25,29);4-6,11H,7-10H2,1-3H3,(H,21,23);1-3,8H,4-7,15H2;4-7H2,1-3H3,(H,12,15)(H,13,14);1-4,11H,(H2,9,10);2H,1H3,(H,12,13);2*1H
• InChIKey: KWCFAJXNORFZOU-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 454.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1732.48
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

The IUPAC name of tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride (CID 167641011) is tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride.

What is the SMILES notation for tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

The canonical SMILES for tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride is CC(C)(C)OC(=O)NC1(C(=O)O)CCOCC1.CC(C)(C)OC(=O)NC1(c2nc(-c3cccc(F)c3)no2)CCOCC1.Cl.Cl.Cn1nc(C(F)(F)F)cc1C(=O)NC1(c2nc(-c3cccc(F)c3)no2)CCOCC1.Cn1nc(C(F)(F)F)cc1C(=O)O.NC(=NO)c1cccc(F)c1.NC1(c2nc(-c3cccc(F)c3)no2)CCOCC1.

What is the InChIKey of tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

The InChIKey is KWCFAJXNORFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O3.C18H22FN3O4.C13H14FN3O2.C11H19NO5.C7H7FN2O.C6H5F3N2O2.2ClH/c1-28-13(10-14(26-28)19(21,22)23)16(29)25-18(5-7-30-8-6-18)17-24-15(27-31-17)11-3-2-4-12(20)9-11;1-17(2,3)25-16(23)21-18(7-9-24-10-8-18)15-20-14(22-26-15)12-5-4-6-13(19)11-12;14-10-3-1-2-9(8-10)11-16-12(19-17-11)13(15)4-6-18-7-5-13;1-10(2,3)17-9(15)12-11(8(13)14)4-6-16-7-5-11;8-6-3-1-2-5(4-6)7(9)10-11;1-11-3(5(12)13)2-4(10-11)6(7,8)9;;/h2-4,9-10H,5-8H2,1H3,(H,25,29);4-6,11H,7-10H2,1-3H3,(H,21,23);1-3,8H,4-7,15H2;4-7H2,1-3H3,(H,12,15)(H,13,14);1-4,11H,(H2,9,10);2H,1H3,(H,12,13);2*1H.

What are the key properties of tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride?

tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride has a molecular weight of 1732.48 g/mol, XLogP of 12.36, 13 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;N-[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylic acid;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 167641011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).