(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride

C27H28ClF3N2O — CID 159014334

About (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride

(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride (PubChem CID 159014334) has the molecular formula C27H28ClF3N2O and a molecular weight of 488.98 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
• PubChem CID: 159014334
• Molecular Formula: C27H28ClF3N2O
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.18
• IUPAC Name: (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride
• SMILES: Cl.NN1CCC[C@@H](Cc2cc(-c3ccccc3C(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1
• InChI: InChI=1S/C27H27F3N2O.ClH/c28-27(29,30)24-11-5-4-10-23(24)21-16-20-12-14-33-26(20)22(17-21)15-19-9-6-13-32(31)25(19)18-7-2-1-3-8-18;/h1-5,7-8,10-11,16-17,19,25H,6,9,12-15,31H2;1H/t19-,25+;/m0./s1
• InChIKey: JSWXOJZHBXLIHW-SVZHALOMSA-N
• XLogP: 6.60
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

The IUPAC name of (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride (CID 159014334) is (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride.

What is the SMILES notation for (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

The canonical SMILES for (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride is Cl.NN1CCC[C@@H](Cc2cc(-c3ccccc3C(F)(F)F)cc3c2OCC3)[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

The InChIKey is JSWXOJZHBXLIHW-SVZHALOMSA-N. The full InChI is InChI=1S/C27H27F3N2O.ClH/c28-27(29,30)24-11-5-4-10-23(24)21-16-20-12-14-33-26(20)22(17-21)15-19-9-6-13-32(31)25(19)18-7-2-1-3-8-18;/h1-5,7-8,10-11,16-17,19,25H,6,9,12-15,31H2;1H/t19-,25+;/m0./s1.

What are the key properties of (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride?

(2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride has a molecular weight of 488.98 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-phenyl-3-[[5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-1-amine;hydrochloride is sourced from PubChem (CID 159014334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).