hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate

C28H30F3N5O2 — CID 40894933

About hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate

hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate (PubChem CID 40894933) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate.

Molecular Properties

• Compound Name: hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
• PubChem CID: 40894933
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
• SMILES: CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C28H30F3N5O2/c1-2-3-4-7-17-38-27(37)22(19-32)25-26(34-24-12-6-5-11-23(24)33-25)36-15-13-35(14-16-36)21-10-8-9-20(18-21)28(29,30)31/h5-6,8-12,18,22H,2-4,7,13-17H2,1H3/t22-/m1/s1
• InChIKey: OTZFBGZBEBPXKP-JOCHJYFZSA-N
• XLogP: 5.71
• TPSA: 82.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate?

The IUPAC name of hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate (CID 40894933) is hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate.

What is the SMILES notation for hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate?

The canonical SMILES for hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate is CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate?

The InChIKey is OTZFBGZBEBPXKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-2-3-4-7-17-38-27(37)22(19-32)25-26(34-24-12-6-5-11-23(24)33-25)36-15-13-35(14-16-36)21-10-8-9-20(18-21)28(29,30)31/h5-6,8-12,18,22H,2-4,7,13-17H2,1H3/t22-/m1/s1.

What are the key properties of hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate?

hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate has a molecular weight of 525.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate is sourced from PubChem (CID 40894933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).