5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile

C25H26ClF3N6O — CID 169251823

About 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile

5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile (PubChem CID 169251823) has the molecular formula C25H26ClF3N6O and a molecular weight of 518.97 g/mol. Its IUPAC name is 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile
• PubChem CID: 169251823
• Molecular Formula: C25H26ClF3N6O
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.18
• IUPAC Name: 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile
• SMILES: Cc1cc(N(CC(F)(F)F)C2CCN(c3ccc4nc(N)cnc4c3)CC2)cc(C#N)c1OCCCl
• InChI: InChI=1S/C25H26ClF3N6O/c1-16-10-20(11-17(13-30)24(16)36-9-6-26)35(15-25(27,28)29)18-4-7-34(8-5-18)19-2-3-21-22(12-19)32-14-23(31)33-21/h2-3,10-12,14,18H,4-9,15H2,1H3,(H2,31,33)
• InChIKey: ZOSHUDYMOFSVGK-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile?

The IUPAC name of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile (CID 169251823) is 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile.

What is the SMILES notation for 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile?

The canonical SMILES for 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile is Cc1cc(N(CC(F)(F)F)C2CCN(c3ccc4nc(N)cnc4c3)CC2)cc(C#N)c1OCCCl.

What is the InChIKey of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile?

The InChIKey is ZOSHUDYMOFSVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N6O/c1-16-10-20(11-17(13-30)24(16)36-9-6-26)35(15-25(27,28)29)18-4-7-34(8-5-18)19-2-3-21-22(12-19)32-14-23(31)33-21/h2-3,10-12,14,18H,4-9,15H2,1H3,(H2,31,33).

What are the key properties of 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile?

5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile has a molecular weight of 518.97 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(2-aminoquinoxalin-6-yl)piperidin-4-yl]-(2,2,2-trifluoroethyl)amino]-2-(2-chloroethoxy)-3-methylbenzonitrile is sourced from PubChem (CID 169251823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).