1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide

C₁₇H₂₀FN₃O₄ — CID 103599105

About 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide

1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 103599105) has the molecular formula C₁₇H₂₀FN₃O₄ and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
• PubChem CID: 103599105
• Molecular Formula: C₁₇H₂₀FN₃O₄
• Molecular Weight: 349.36 g/mol
• Exact Mass: 349.14
• IUPAC Name: 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide
• SMILES: CN(C)C(=O)C1CCN(C(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C17H20FN3O4/c1-19(2)17(23)13-7-9-20(10-8-13)16(22)6-4-12-3-5-14(18)11-15(12)21(24)25/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: KIUCDKNHHYLNIO-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.36
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?

The IUPAC name of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide (CID 103599105) is 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?

The canonical SMILES for 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(C(=O)C=Cc2ccc(F)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?

The InChIKey is KIUCDKNHHYLNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-19(2)17(23)13-7-9-20(10-8-13)16(22)6-4-12-3-5-14(18)11-15(12)21(24)25/h3-6,11,13H,7-10H2,1-2H3.

What are the key properties of 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide?

1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 349.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluoro-2-nitrophenyl)prop-2-enoyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 103599105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103599105 — identifiers, structure, computed properties (public domain)

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