N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine

C25H27F3N6O2 — CID 67466896

About N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine

N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine (PubChem CID 67466896) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine
• PubChem CID: 67466896
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine
• SMILES: COc1cc(OC)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C25H27F3N6O2/c1-33-15-17(13-31-33)24-14-30-22-6-5-18(11-23(22)32-24)34(8-4-7-29-16-25(26,27)28)19-9-20(35-2)12-21(10-19)36-3/h5-6,9-15,29H,4,7-8,16H2,1-3H3
• InChIKey: IQAIXSLQDLQWKO-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 77.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine?

The IUPAC name of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine (CID 67466896) is N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine.

What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine?

The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine is COc1cc(OC)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine?

The InChIKey is IQAIXSLQDLQWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-33-15-17(13-31-33)24-14-30-22-6-5-18(11-23(22)32-24)34(8-4-7-29-16-25(26,27)28)19-9-20(35-2)12-21(10-19)36-3/h5-6,9-15,29H,4,7-8,16H2,1-3H3.

What are the key properties of N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine?

N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine has a molecular weight of 500.53 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine is sourced from PubChem (CID 67466896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).