3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride

C25H27ClF3N5O2 — CID 162324996

About 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride

3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride (PubChem CID 162324996) has the molecular formula C25H27ClF3N5O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride
• PubChem CID: 162324996
• Molecular Formula: C25H27ClF3N5O2
• Molecular Weight: 521.97 g/mol
• Exact Mass: 521.18
• IUPAC Name: 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride
• SMILES: COc1cc(OC)cc(C(CCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
• InChI: InChI=1S/C25H26F3N5O2.ClH/c1-33-14-18(12-31-33)24-13-30-22-5-4-16(10-23(22)32-24)21(6-7-29-15-25(26,27)28)17-8-19(34-2)11-20(9-17)35-3;/h4-5,8-14,21,29H,6-7,15H2,1-3H3;1H
• InChIKey: YCELUBSOGPPMSI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride?

The IUPAC name of 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride (CID 162324996) is 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride.

What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride?

The canonical SMILES for 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride is COc1cc(OC)cc(C(CCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.

What is the InChIKey of 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride?

The InChIKey is YCELUBSOGPPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2.ClH/c1-33-14-18(12-31-33)24-13-30-22-5-4-16(10-23(22)32-24)21(6-7-29-15-25(26,27)28)17-8-19(34-2)11-20(9-17)35-3;/h4-5,8-14,21,29H,6-7,15H2,1-3H3;1H.

What are the key properties of 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride?

3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride has a molecular weight of 521.97 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethoxyphenyl)-3-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 162324996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).