(2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride

C20H25Cl2F3N2OS — CID 70200344

IUPAC(2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride
SMILESCOc1ccc(SC(F)(F)F)cc1C[C@H]1CCCN(N)[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C20H23F3N2OS.2ClH/c1-26-18-10-9-17(27-20(21,22)23)13-16(18)12-15-8-5-11-25(24)19(15)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,13,15,19H,5,8,11-12,24H2,1H3;2*1H/t15-,19+;;/m1../s1
InChIKeyIIPWWJRYWJVYQD-HOOCCGKBSA-N
MW469.40 g/mol
LogP6.02
Rot. Bonds5

About (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride

(2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride (PubChem CID 70200344) has the molecular formula C20H25Cl2F3N2OS and a molecular weight of 469.40 g/mol. Its IUPAC name is (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride.

Molecular Properties

Compound Name(2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride
PubChem CID70200344
Molecular FormulaC20H25Cl2F3N2OS
Molecular Weight469.40 g/mol
Exact Mass468.10
IUPAC Name(2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride
SMILESCOc1ccc(SC(F)(F)F)cc1C[C@H]1CCCN(N)[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C20H23F3N2OS.2ClH/c1-26-18-10-9-17(27-20(21,22)23)13-16(18)12-15-8-5-11-25(24)19(15)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,13,15,19H,5,8,11-12,24H2,1H3;2*1H/t15-,19+;;/m1../s1
InChIKeyIIPWWJRYWJVYQD-HOOCCGKBSA-N
XLogP6.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride?
The IUPAC name of (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride (CID 70200344) is (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride.
What is the SMILES notation for (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride?
The canonical SMILES for (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride is COc1ccc(SC(F)(F)F)cc1C[C@H]1CCCN(N)[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride?
The InChIKey is IIPWWJRYWJVYQD-HOOCCGKBSA-N. The full InChI is InChI=1S/C20H23F3N2OS.2ClH/c1-26-18-10-9-17(27-20(21,22)23)13-16(18)12-15-8-5-11-25(24)19(15)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,13,15,19H,5,8,11-12,24H2,1H3;2*1H/t15-,19+;;/m1../s1.
What are the key properties of (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride?
(2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride has a molecular weight of 469.40 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-methoxy-5-(trifluoromethylsulfanyl)phenyl]methyl]-2-phenylpiperidin-1-amine;dihydrochloride is sourced from PubChem (CID 70200344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).