4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide

C26H27BrF2N4O2 — CID 68852518

About 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide

4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 68852518) has the molecular formula C26H27BrF2N4O2 and a molecular weight of 545.43 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• PubChem CID: 68852518
• Molecular Formula: C26H27BrF2N4O2
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.13
• IUPAC Name: 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide
• SMILES: CN(C(=O)C=Cc1ccc(F)c(Br)c1)C1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1
• InChI: InChI=1S/C26H27BrF2N4O2/c1-33(24(34)7-3-17-2-5-22(29)21(27)14-17)26(9-12-30-13-10-26)25(35)31-11-8-18-16-32-23-6-4-19(28)15-20(18)23/h2-7,14-16,30,32H,8-13H2,1H3,(H,31,35)
• InChIKey: NKCRTTZTVIHXAC-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide (CID 68852518) is 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide is CN(C(=O)C=Cc1ccc(F)c(Br)c1)C1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1.

What is the InChIKey of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

The InChIKey is NKCRTTZTVIHXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrF2N4O2/c1-33(24(34)7-3-17-2-5-22(29)21(27)14-17)26(9-12-30-13-10-26)25(35)31-11-8-18-16-32-23-6-4-19(28)15-20(18)23/h2-7,14-16,30,32H,8-13H2,1H3,(H,31,35).

What are the key properties of 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide?

4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 545.43 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-bromo-4-fluorophenyl)prop-2-enoyl-methylamino]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 68852518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).