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

C21H23F3N2OS — CID 67619331

IUPAC(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine
SMILESFC(F)(F)Sc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C21H23F3N2OS/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/t18-,19-/m0/s1
InChIKeyUWPLOJCIYZJTKK-OALUTQOASA-N
MW408.49 g/mol
LogP4.82
Rot. Bonds5

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

(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine (PubChem CID 67619331) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine
PubChem CID67619331
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine
SMILESFC(F)(F)Sc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C21H23F3N2OS/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/t18-,19-/m0/s1
InChIKeyUWPLOJCIYZJTKK-OALUTQOASA-N
XLogP4.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine (CID 67619331) is (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine.
What is the SMILES notation for (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine?
The canonical SMILES for (2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine is 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?
The InChIKey is UWPLOJCIYZJTKK-OALUTQOASA-N. The full InChI is InChI=1S/C21H23F3N2OS/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/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?
(2S,3S)-2-phenyl-N-[[5-(trifluoromethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine has a molecular weight of 408.49 g/mol, XLogP of 4.82, 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 is sourced from PubChem (CID 67619331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).