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

C21H25F3N2O2 — CID 10111225

IUPAC(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O2/c1-2-27-19-11-10-17(28-21(22,23)24)13-16(19)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,2,6,9,12,14H2,1H3/t18-,20-/m0/s1
InChIKeyZPQUTMAPZMKLCT-ICSRJNTNSA-N
MW394.44 g/mol
LogP4.57
Rot. Bonds7

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

(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 10111225) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID10111225
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O2/c1-2-27-19-11-10-17(28-21(22,23)24)13-16(19)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,2,6,9,12,14H2,1H3/t18-,20-/m0/s1
InChIKeyZPQUTMAPZMKLCT-ICSRJNTNSA-N
XLogP4.57
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 10111225) is (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is CCOc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is ZPQUTMAPZMKLCT-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-2-27-19-11-10-17(28-21(22,23)24)13-16(19)14-26-18-9-6-12-25-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20,25-26H,2,6,9,12,14H2,1H3/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 394.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-ethoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 10111225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).