3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline

C52H60F9N9O11 — CID 158705662

About 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline

3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline (PubChem CID 158705662) has the molecular formula C52H60F9N9O11 and a molecular weight of 1158.09 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline
• PubChem CID: 158705662
• Molecular Formula: C52H60F9N9O11
• Molecular Weight: 1158.09 g/mol
• Exact Mass: 1157.43
• IUPAC Name: 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline
• SMILES: C[C@H](NC(=O)OC(C)(C)C)c1cc(C(=O)O)on1.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc([C@H](C)N)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc([C@H](C)NC(=O)OC(C)(C)C)no2)cc1C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O4.C14H14F3N3O2.C11H16N2O5.C8H8F3N/c1-10-6-7-12(8-13(10)19(20,21)22)24-16(26)15-9-14(25-29-15)11(2)23-17(27)28-18(3,4)5;1-7-3-4-9(5-10(7)14(15,16)17)19-13(21)12-6-11(8(2)18)20-22-12;1-6(12-10(16)17-11(2,3)4)7-5-8(9(14)15)18-13-7;1-5-2-3-6(12)4-7(5)8(9,10)11/h6-9,11H,1-5H3,(H,23,27)(H,24,26);3-6,8H,18H2,1-2H3,(H,19,21);5-6H,1-4H3,(H,12,16)(H,14,15);2-4H,12H2,1H3/t11-;8-;6-;/m000./s1
• InChIKey: IIBSBULFFFEWGI-AOFYBYRMSA-N
• XLogP: 12.67
• TPSA: 302.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.09
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline?

The IUPAC name of 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline (CID 158705662) is 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline?

The canonical SMILES for 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline is C[C@H](NC(=O)OC(C)(C)C)c1cc(C(=O)O)on1.Cc1ccc(N)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc([C@H](C)N)no2)cc1C(F)(F)F.Cc1ccc(NC(=O)c2cc([C@H](C)NC(=O)OC(C)(C)C)no2)cc1C(F)(F)F.

What is the InChIKey of 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline?

The InChIKey is IIBSBULFFFEWGI-AOFYBYRMSA-N. The full InChI is InChI=1S/C19H22F3N3O4.C14H14F3N3O2.C11H16N2O5.C8H8F3N/c1-10-6-7-12(8-13(10)19(20,21)22)24-16(26)15-9-14(25-29-15)11(2)23-17(27)28-18(3,4)5;1-7-3-4-9(5-10(7)14(15,16)17)19-13(21)12-6-11(8(2)18)20-22-12;1-6(12-10(16)17-11(2,3)4)7-5-8(9(14)15)18-13-7;1-5-2-3-6(12)4-7(5)8(9,10)11/h6-9,11H,1-5H3,(H,23,27)(H,24,26);3-6,8H,18H2,1-2H3,(H,19,21);5-6H,1-4H3,(H,12,16)(H,14,15);2-4H,12H2,1H3/t11-;8-;6-;/m000./s1.

What are the key properties of 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline?

3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 1158.09 g/mol, XLogP of 12.67, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 158705662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).