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

C21H24ClF3N2OS — CID 70202458

IUPAC(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)Sc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C21H23F3N2OS.ClH/c22-21(23,24)28-17-11-15-8-10-27-20(15)16(12-17)13-26-18-7-4-9-25-19(18)14-5-2-1-3-6-14;/h1-3,5-6,11-12,18-19,25-26H,4,7-10,13H2;1H/t18-,19-;/m0./s1
InChIKeyAOFMGMNFUFACRI-HLRBRJAUSA-N
MW444.95 g/mol
LogP5.24
Rot. Bonds5

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

(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride (PubChem CID 70202458) has the molecular formula C21H24ClF3N2OS and a molecular weight of 444.95 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride
PubChem CID70202458
Molecular FormulaC21H24ClF3N2OS
Molecular Weight444.95 g/mol
Exact Mass444.12
IUPAC Name(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)Sc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C21H23F3N2OS.ClH/c22-21(23,24)28-17-11-15-8-10-27-20(15)16(12-17)13-26-18-7-4-9-25-19(18)14-5-2-1-3-6-14;/h1-3,5-6,11-12,18-19,25-26H,4,7-10,13H2;1H/t18-,19-;/m0./s1
InChIKeyAOFMGMNFUFACRI-HLRBRJAUSA-N
XLogP5.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride?
The IUPAC name of (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride (CID 70202458) is (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride is Cl.FC(F)(F)Sc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2.
What is the InChIKey of (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride?
The InChIKey is AOFMGMNFUFACRI-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H23F3N2OS.ClH/c22-21(23,24)28-17-11-15-8-10-27-20(15)16(12-17)13-26-18-7-4-9-25-19(18)14-5-2-1-3-6-14;/h1-3,5-6,11-12,18-19,25-26H,4,7-10,13H2;1H/t18-,19-;/m0./s1.
What are the key properties of (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride?
(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride has a molecular weight of 444.95 g/mol, XLogP of 5.24, 5 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-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 70202458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).