4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

C26H27F3N2O3 — CID 126749912

About 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 126749912) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
• PubChem CID: 126749912
• Molecular Formula: C26H27F3N2O3
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.20
• IUPAC Name: 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
• SMILES: CC1CCN(c2cc(C(F)(F)F)ccc2/C=C/C(=O)N2C(=O)OCC2Cc2ccccc2)CC1
• InChI: InChI=1S/C26H27F3N2O3/c1-18-11-13-30(14-12-18)23-16-21(26(27,28)29)9-7-20(23)8-10-24(32)31-22(17-34-25(31)33)15-19-5-3-2-4-6-19/h2-10,16,18,22H,11-15,17H2,1H3/b10-8+
• InChIKey: JNCQZWJGBYVBBW-CSKARUKUSA-N
• XLogP: 5.55
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
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 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?

The IUPAC name of 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one (CID 126749912) is 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is CC1CCN(c2cc(C(F)(F)F)ccc2/C=C/C(=O)N2C(=O)OCC2Cc2ccccc2)CC1.

What is the InChIKey of 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?

The InChIKey is JNCQZWJGBYVBBW-CSKARUKUSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-18-11-13-30(14-12-18)23-16-21(26(27,28)29)9-7-20(23)8-10-24(32)31-22(17-34-25(31)33)15-19-5-3-2-4-6-19/h2-10,16,18,22H,11-15,17H2,1H3/b10-8+.

What are the key properties of 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one?

4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 472.51 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-3-[(E)-3-[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126749912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).