N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide

C24H23F4N5O4 — CID 4987892

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide (PubChem CID 4987892) has the molecular formula C24H23F4N5O4 and a molecular weight of 521.47 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide
• PubChem CID: 4987892
• Molecular Formula: C24H23F4N5O4
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.17
• IUPAC Name: N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide
• SMILES: O=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H23F4N5O4/c25-17-1-2-20-19(12-17)14(13-31-20)3-6-30-22(35)23(4-7-29-8-5-23)32-21(34)15-9-16(24(26,27)28)11-18(10-15)33(36)37/h1-2,9-13,29,31H,3-8H2,(H,30,35)(H,32,34)
• InChIKey: ZIMWHDSSRIZSFA-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 129.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?

The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide (CID 4987892) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide.

What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?

The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide is O=C(NC1(C(=O)NCCc2c[nH]c3ccc(F)cc23)CCNCC1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?

The InChIKey is ZIMWHDSSRIZSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N5O4/c25-17-1-2-20-19(12-17)14(13-31-20)3-6-30-22(35)23(4-7-29-8-5-23)32-21(34)15-9-16(24(26,27)28)11-18(10-15)33(36)37/h1-2,9-13,29,31H,3-8H2,(H,30,35)(H,32,34).

What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide?

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide has a molecular weight of 521.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[3-nitro-5-(trifluoromethyl)benzoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 4987892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).