4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline

C75H100F6N12O16 — CID 161461552

About 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline

4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 161461552) has the molecular formula C75H100F6N12O16 and a molecular weight of 1539.68 g/mol. Its IUPAC name is 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

• Compound Name: 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline
• PubChem CID: 161461552
• Molecular Formula: C75H100F6N12O16
• Molecular Weight: 1539.68 g/mol
• Exact Mass: 1538.73
• IUPAC Name: 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline
• SMILES: CC(=O)CCc1nc(-c2ccc(C)c(N)c2)no1.CC(=O)CCc1nc(-c2ccc(C)c(NC(=O)OC(C)(C)C)c2)no1.CC(C)(C)OC=O.CC(C)(C)OC=O.COC(C)(CCc1nc(-c2ccc(C)c(N)c2)no1)C(F)(F)F.Cc1ccc(-c2noc(CCC(C)(O)C(F)(F)F)n2)cc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H24F3N3O4.C18H23N3O4.C15H18F3N3O2.C13H15N3O2.2C5H10O2/c1-11-6-7-12(10-13(11)23-16(26)28-17(2,3)4)15-24-14(29-25-15)8-9-18(5,27)19(20,21)22;1-11-6-8-13(10-14(11)19-17(23)24-18(3,4)5)16-20-15(25-21-16)9-7-12(2)22;1-9-4-5-10(8-11(9)19)13-20-12(23-21-13)6-7-14(2,22-3)15(16,17)18;1-8-3-5-10(7-11(8)14)13-15-12(18-16-13)6-4-9(2)17;2*1-5(2,3)7-4-6/h6-7,10,27H,8-9H2,1-5H3,(H,23,26);6,8,10H,7,9H2,1-5H3,(H,19,23);4-5,8H,6-7,19H2,1-3H3;3,5,7H,4,6,14H2,1-2H3;2*4H,1-3H3
• InChIKey: WBWQHGQNRQCMPI-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 400.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.68
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline?

The IUPAC name of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline (CID 161461552) is 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline.

What is the SMILES notation for 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline?

The canonical SMILES for 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline is CC(=O)CCc1nc(-c2ccc(C)c(N)c2)no1.CC(=O)CCc1nc(-c2ccc(C)c(NC(=O)OC(C)(C)C)c2)no1.CC(C)(C)OC=O.CC(C)(C)OC=O.COC(C)(CCc1nc(-c2ccc(C)c(N)c2)no1)C(F)(F)F.Cc1ccc(-c2noc(CCC(C)(O)C(F)(F)F)n2)cc1NC(=O)OC(C)(C)C.

What is the InChIKey of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline?

The InChIKey is WBWQHGQNRQCMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4.C18H23N3O4.C15H18F3N3O2.C13H15N3O2.2C5H10O2/c1-11-6-7-12(10-13(11)23-16(26)28-17(2,3)4)15-24-14(29-25-15)8-9-18(5,27)19(20,21)22;1-11-6-8-13(10-14(11)19-17(23)24-18(3,4)5)16-20-15(25-21-16)9-7-12(2)22;1-9-4-5-10(8-11(9)19)13-20-12(23-21-13)6-7-14(2,22-3)15(16,17)18;1-8-3-5-10(7-11(8)14)13-15-12(18-16-13)6-4-9(2)17;2*1-5(2,3)7-4-6/h6-7,10,27H,8-9H2,1-5H3,(H,23,26);6,8,10H,7,9H2,1-5H3,(H,19,23);4-5,8H,6-7,19H2,1-3H3;3,5,7H,4,6,14H2,1-2H3;2*4H,1-3H3.

What are the key properties of 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline?

4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 1539.68 g/mol, XLogP of 16.14, 21 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-amino-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one;bis(tert-butyl formate);tert-butyl N-[2-methyl-5-[5-(3-oxobutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;tert-butyl N-[2-methyl-5-[5-(4,4,4-trifluoro-3-hydroxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamate;2-methyl-5-[5-(4,4,4-trifluoro-3-methoxy-3-methylbutyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 161461552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).