4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C23H24F3N3O2 — CID 66792972

About 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 66792972) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 66792972
• Molecular Formula: C23H24F3N3O2
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.18
• IUPAC Name: 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
• SMILES: CC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNc1ccccc1
• InChI: InChI=1S/C23H24F3N3O2/c1-14(2)15(3)28-22(30)20-19(13-27-18-7-5-4-6-8-18)21(31-29-20)16-9-11-17(12-10-16)23(24,25)26/h4-12,14-15,27H,13H2,1-3H3,(H,28,30)/t15-/m0/s1
• InChIKey: LECMVNARVNZILA-HNNXBMFYSA-N
• XLogP: 5.75
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 66792972) is 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNc1ccccc1.

What is the InChIKey of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

The InChIKey is LECMVNARVNZILA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-14(2)15(3)28-22(30)20-19(13-27-18-7-5-4-6-8-18)21(31-29-20)16-9-11-17(12-10-16)23(24,25)26/h4-12,14-15,27H,13H2,1-3H3,(H,28,30)/t15-/m0/s1.

What are the key properties of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?

4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66792972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).