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

C22H26ClF3N2OS — CID 21308525

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

(2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride (PubChem CID 21308525) has the molecular formula C22H26ClF3N2OS and a molecular weight of 458.98 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride
• PubChem CID: 21308525
• Molecular Formula: C22H26ClF3N2OS
• Molecular Weight: 458.98 g/mol
• Exact Mass: 458.14
• IUPAC Name: (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride
• SMILES: Cl.FC(F)(F)CSc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
• InChI: InChI=1S/C22H25F3N2OS.ClH/c23-22(24,25)14-29-18-11-16-8-10-28-21(16)17(12-18)13-27-19-7-4-9-26-20(19)15-5-2-1-3-6-15;/h1-3,5-6,11-12,19-20,26-27H,4,7-10,13-14H2;1H/t19-,20-;/m0./s1
• InChIKey: IAUUQGNQBMPHAQ-FKLPMGAJSA-N
• XLogP: 5.28
• TPSA: 33.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.98
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride (CID 21308525) is (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride.

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

The canonical SMILES for (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride is Cl.FC(F)(F)CSc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2.

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

The InChIKey is IAUUQGNQBMPHAQ-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H25F3N2OS.ClH/c23-22(24,25)14-29-18-11-16-8-10-28-21(16)17(12-18)13-27-19-7-4-9-26-20(19)15-5-2-1-3-6-15;/h1-3,5-6,11-12,19-20,26-27H,4,7-10,13-14H2;1H/t19-,20-;/m0./s1.

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

(2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride has a molecular weight of 458.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 21308525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).