N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

C29H28F4N4O3 — CID 123704524

About N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone

N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 123704524) has the molecular formula C29H28F4N4O3 and a molecular weight of 556.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• PubChem CID: 123704524
• Molecular Formula: C29H28F4N4O3
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.21
• IUPAC Name: N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
• SMILES: C=CC(=O)Nc1ccccc1F.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4[nH]ccc4c3)o2)C1
• InChI: InChI=1S/C20H20F3N3O2.C9H8FNO/c1-12-3-2-8-26(11-12)19-25-18(20(21,22)23)17(28-19)16(27)10-13-4-5-15-14(9-13)6-7-24-15;1-2-9(12)11-8-6-4-3-5-7(8)10/h4-7,9,12,24H,2-3,8,10-11H2,1H3;2-6H,1H2,(H,11,12)
• InChIKey: HGMWVIYOZZOXJH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The IUPAC name of N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 123704524) is N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.

What is the SMILES notation for N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The canonical SMILES for N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is C=CC(=O)Nc1ccccc1F.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc4[nH]ccc4c3)o2)C1.

What is the InChIKey of N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

The InChIKey is HGMWVIYOZZOXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2.C9H8FNO/c1-12-3-2-8-26(11-12)19-25-18(20(21,22)23)17(28-19)16(27)10-13-4-5-15-14(9-13)6-7-24-15;1-2-9(12)11-8-6-4-3-5-7(8)10/h4-7,9,12,24H,2-3,8,10-11H2,1H3;2-6H,1H2,(H,11,12).

What are the key properties of N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?

N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 556.56 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)prop-2-enamide;2-(1H-indol-5-yl)-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 123704524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).