(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

C20H25Cl2F3N2O2 — CID 90664465

IUPAC(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C20H23F3N2O2.2ClH/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1
InChIKeyAVTRGAPFNJEOTQ-FFUVTKDNSA-N
MW453.33 g/mol
LogP5.02
Rot. Bonds6

About (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride

(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 90664465) has the molecular formula C20H25Cl2F3N2O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID90664465
Molecular FormulaC20H25Cl2F3N2O2
Molecular Weight453.33 g/mol
Exact Mass452.12
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIInChI=1S/C20H23F3N2O2.2ClH/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1
InChIKeyAVTRGAPFNJEOTQ-FFUVTKDNSA-N
XLogP5.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride 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)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride (CID 90664465) is (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is AVTRGAPFNJEOTQ-FFUVTKDNSA-N. The full InChI is InChI=1S/C20H23F3N2O2.2ClH/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 453.33 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 90664465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).