N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride

C78H97ClF10N22O21 — CID 167657008

About N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride

N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride (PubChem CID 167657008) has the molecular formula C78H97ClF10N22O21 and a molecular weight of 1904.20 g/mol. Its IUPAC name is N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
• PubChem CID: 167657008
• Molecular Formula: C78H97ClF10N22O21
• Molecular Weight: 1904.20 g/mol
• Exact Mass: 1902.67
• IUPAC Name: N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
• SMILES: CC(=O)NC[C@H](N)c1nc(-c2cccc(F)c2)no1.CC(=O)NC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(=O)NC[C@H](NC(=O)OC(C)(C)C)c1nc(-c2cccc(F)c2)no1.CC(=O)NC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.CC(C)(C)OC(=O)N[C@@H](CN)C(=O)O.Cl.Cn1nc(C(F)(F)F)cc1C(=O)O.NC(=NO)c1cccc(F)c1
• InChI: InChI=1S/C18H16F4N6O3.C17H21FN4O4.C12H13FN4O2.C10H18N2O5.C8H16N2O4.C7H7FN2O.C6H5F3N2O2.ClH/c1-9(29)23-8-12(17-25-15(27-31-17)10-4-3-5-11(19)6-10)24-16(30)13-7-14(18(20,21)22)26-28(13)2;1-10(23)19-9-13(20-16(24)25-17(2,3)4)15-21-14(22-26-15)11-6-5-7-12(18)8-11;1-7(18)15-6-10(14)12-16-11(17-19-12)8-3-2-4-9(13)5-8;1-6(13)11-5-7(8(14)15)12-9(16)17-10(2,3)4;1-8(2,3)14-7(13)10-5(4-9)6(11)12;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;/h3-7,12H,8H2,1-2H3,(H,23,29)(H,24,30);5-8,13H,9H2,1-4H3,(H,19,23)(H,20,24);2-5,10H,6,14H2,1H3,(H,15,18);7H,5H2,1-4H3,(H,11,13)(H,12,16)(H,14,15);5H,4,9H2,1-3H3,(H,10,13)(H,11,12);1-4,11H,(H2,9,10);2H,1H3,(H,12,13);1H/t12-;13-;10-;7-;5-;;;/m00000.../s1
• InChIKey: VHRLUNNNGUYDKD-FTCVEMSYSA-N
• XLogP: 8.33
• TPSA: 635.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1904.20
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The IUPAC name of N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride (CID 167657008) is N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

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

What is the InChIKey of N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

The InChIKey is VHRLUNNNGUYDKD-FTCVEMSYSA-N. The full InChI is InChI=1S/C18H16F4N6O3.C17H21FN4O4.C12H13FN4O2.C10H18N2O5.C8H16N2O4.C7H7FN2O.C6H5F3N2O2.ClH/c1-9(29)23-8-12(17-25-15(27-31-17)10-4-3-5-11(19)6-10)24-16(30)13-7-14(18(20,21)22)26-28(13)2;1-10(23)19-9-13(20-16(24)25-17(2,3)4)15-21-14(22-26-15)11-6-5-7-12(18)8-11;1-7(18)15-6-10(14)12-16-11(17-19-12)8-3-2-4-9(13)5-8;1-6(13)11-5-7(8(14)15)12-9(16)17-10(2,3)4;1-8(2,3)14-7(13)10-5(4-9)6(11)12;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;/h3-7,12H,8H2,1-2H3,(H,23,29)(H,24,30);5-8,13H,9H2,1-4H3,(H,19,23)(H,20,24);2-5,10H,6,14H2,1H3,(H,15,18);7H,5H2,1-4H3,(H,11,13)(H,12,16)(H,14,15);5H,4,9H2,1-3H3,(H,10,13)(H,11,12);1-4,11H,(H2,9,10);2H,1H3,(H,12,13);1H/t12-;13-;10-;7-;5-;;;/m00000.../s1.

What are the key properties of N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride?

N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride has a molecular weight of 1904.20 g/mol, XLogP of 8.33, 24 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;(2S)-3-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N-[(2S)-2-amino-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]acetamide;(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;tert-butyl N-[(1S)-2-acetamido-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate;3-fluoro-N'-hydroxybenzenecarboximidamide;1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 167657008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).