3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide

C28H28F3N3O3 — CID 171682939

About 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide

3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 171682939) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 171682939
• Molecular Formula: C28H28F3N3O3
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide
• SMILES: CCc1noc(C)c1C(=O)Nc1ccc(C2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C28H28F3N3O3/c1-3-24-26(18(2)37-33-24)27(36)32-23-10-8-20(9-11-23)21-13-15-34(16-14-21)25(35)12-7-19-5-4-6-22(17-19)28(29,30)31/h4-12,17,21H,3,13-16H2,1-2H3,(H,32,36)/b12-7+
• InChIKey: HKHFHPCFXBWLMZ-KPKJPENVSA-N
• XLogP: 6.24
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide (CID 171682939) is 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide is CCc1noc(C)c1C(=O)Nc1ccc(C2CCN(C(=O)/C=C/c3cccc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide?

The InChIKey is HKHFHPCFXBWLMZ-KPKJPENVSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-3-24-26(18(2)37-33-24)27(36)32-23-10-8-20(9-11-23)21-13-15-34(16-14-21)25(35)12-7-19-5-4-6-22(17-19)28(29,30)31/h4-12,17,21H,3,13-16H2,1-2H3,(H,32,36)/b12-7+.

What are the key properties of 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide?

3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-methyl-N-[4-[1-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 171682939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).