tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride

C71H94ClF10N15O13 — CID 167573428

About tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride

tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride (PubChem CID 167573428) has the molecular formula C71H94ClF10N15O13 and a molecular weight of 1591.06 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
• PubChem CID: 167573428
• Molecular Formula: C71H94ClF10N15O13
• Molecular Weight: 1591.06 g/mol
• Exact Mass: 1589.67
• IUPAC Name: tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
• SMILES: C.C.C.C.CC[C@H](CC(=O)OC(C)(C)C)C(=O)O.CC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.NC(=NO)c1cccc(F)c1
• InChI: InChI=1S/C17H15F4N5O2.C16H20FN3O3.C11H12FN3O.C10H18O4.C7H7FN2O.C6H5F3N2O2.4CH4.ClH/c1-3-11(16-23-14(25-28-16)9-5-4-6-10(18)7-9)22-15(27)12-8-13(17(19,20)21)24-26(12)2;1-5-12(18-15(21)22-16(2,3)4)14-19-13(20-23-14)10-7-6-8-11(17)9-10;1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;1-5-7(9(12)13)6-8(11)14-10(2,3)4;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;;;;;/h4-8,11H,3H2,1-2H3,(H,22,27);6-9,12H,5H2,1-4H3,(H,18,21);3-6,9H,2,13H2,1H3;7H,5-6H2,1-4H3,(H,12,13);1-4,11H,(H2,9,10);2H,1H3,(H,12,13);4*1H4;1H/t11-;12-;9-;7-;;;;;;;/m0001......./s1
• InChIKey: FUUAEQIHLCIJDM-SBUZDPABSA-N
• XLogP: 16.50
• TPSA: 405.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.06
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

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-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride (CID 167573428) is tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride is C.C.C.C.CC[C@H](CC(=O)OC(C)(C)C)C(=O)O.CC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cccc(F)c2)no1.CC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.NC(=NO)c1cccc(F)c1.

What is the InChIKey of tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The InChIKey is FUUAEQIHLCIJDM-SBUZDPABSA-N. The full InChI is InChI=1S/C17H15F4N5O2.C16H20FN3O3.C11H12FN3O.C10H18O4.C7H7FN2O.C6H5F3N2O2.4CH4.ClH/c1-3-11(16-23-14(25-28-16)9-5-4-6-10(18)7-9)22-15(27)12-8-13(17(19,20)21)24-26(12)2;1-5-12(18-15(21)22-16(2,3)4)14-19-13(20-23-14)10-7-6-8-11(17)9-10;1-2-9(13)11-14-10(15-16-11)7-4-3-5-8(12)6-7;1-5-7(9(12)13)6-8(11)14-10(2,3)4;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;;;;;/h4-8,11H,3H2,1-2H3,(H,22,27);6-9,12H,5H2,1-4H3,(H,18,21);3-6,9H,2,13H2,1H3;7H,5-6H2,1-4H3,(H,12,13);1-4,11H,(H2,9,10);2H,1H3,(H,12,13);4*1H4;1H/t11-;12-;9-;7-;;;;;;;/m0001......./s1.

What are the key properties of tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride has a molecular weight of 1591.06 g/mol, XLogP of 16.50, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]carbamate;(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;3-fluoro-N'-hydroxybenzenecarboximidamide;(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine;N-[(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;methane;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 167573428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).