N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide

C28H26F3N3O3 — CID 59190311

About N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide

N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide (PubChem CID 59190311) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide
• PubChem CID: 59190311
• Molecular Formula: C28H26F3N3O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide
• SMILES: CN1CCCCC1CNC(=O)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(C(F)(F)F)cc43)o2)c1
• InChI: InChI=1S/C28H26F3N3O3/c1-34-12-3-2-7-20(34)16-32-26(35)18-6-4-5-17(13-18)25-11-9-21(37-25)15-23-22-14-19(28(29,30)31)8-10-24(22)33-27(23)36/h4-6,8-11,13-15,20H,2-3,7,12,16H2,1H3,(H,32,35)(H,33,36)/b23-15+
• InChIKey: WDLJMNSLPZWADV-HZHRSRAPSA-N
• XLogP: 5.67
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
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 N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide?

The IUPAC name of N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide (CID 59190311) is N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide.

What is the SMILES notation for N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide?

The canonical SMILES for N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide is CN1CCCCC1CNC(=O)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(C(F)(F)F)cc43)o2)c1.

What is the InChIKey of N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide?

The InChIKey is WDLJMNSLPZWADV-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-34-12-3-2-7-20(34)16-32-26(35)18-6-4-5-17(13-18)25-11-9-21(37-25)15-23-22-14-19(28(29,30)31)8-10-24(22)33-27(23)36/h4-6,8-11,13-15,20H,2-3,7,12,16H2,1H3,(H,32,35)(H,33,36)/b23-15+.

What are the key properties of N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide?

N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide has a molecular weight of 509.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 59190311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).