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

C22H25F3N2OS — CID 21308526

IUPAC(2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine
SMILESFC(F)(F)CSc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C22H25F3N2OS/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/t19-,20-/m0/s1
InChIKeyZQUJEYMPBFHCNW-PMACEKPBSA-N
MW422.52 g/mol
LogP4.86
Rot. Bonds6

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

(2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine (PubChem CID 21308526) has the molecular formula C22H25F3N2OS and a molecular weight of 422.52 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.

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
PubChem CID21308526
Molecular FormulaC22H25F3N2OS
Molecular Weight422.52 g/mol
Exact Mass422.16
IUPAC Name(2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine
SMILESFC(F)(F)CSc1cc2c(c(CN[C@H]3CCCN[C@H]3c3ccccc3)c1)OCC2
InChIInChI=1S/C22H25F3N2OS/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/t19-,20-/m0/s1
InChIKeyZQUJEYMPBFHCNW-PMACEKPBSA-N
XLogP4.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.86
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-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine?
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 (CID 21308526) is (2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine.
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?
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 is 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?
The InChIKey is ZQUJEYMPBFHCNW-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25F3N2OS/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/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?
(2S,3S)-2-phenyl-N-[[5-(2,2,2-trifluoroethylsulfanyl)-2,3-dihydro-1-benzofuran-7-yl]methyl]piperidin-3-amine has a molecular weight of 422.52 g/mol, XLogP of 4.86, 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 is sourced from PubChem (CID 21308526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).