(2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride

C20H23Cl2F3N2O — CID 22885126

IUPAC(2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)COc1ccc(Cl)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C20H22ClF3N2O.ClH/c21-16-8-9-18(27-13-20(22,23)24)15(11-16)12-26-17-7-4-10-25-19(17)14-5-2-1-3-6-14;/h1-3,5-6,8-9,11,17,19,25-26H,4,7,10,12-13H2;1H/t17-,19-;/m0./s1
InChIKeyLLZDGVLFEYBUTC-QQTWVUFVSA-N
MW435.32 g/mol
LogP5.29
Rot. Bonds6

About (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride

(2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (PubChem CID 22885126) has the molecular formula C20H23Cl2F3N2O and a molecular weight of 435.32 g/mol. Its IUPAC name is (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
PubChem CID22885126
Molecular FormulaC20H23Cl2F3N2O
Molecular Weight435.32 g/mol
Exact Mass434.11
IUPAC Name(2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCl.FC(F)(F)COc1ccc(Cl)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C20H22ClF3N2O.ClH/c21-16-8-9-18(27-13-20(22,23)24)15(11-16)12-26-17-7-4-10-25-19(17)14-5-2-1-3-6-14;/h1-3,5-6,8-9,11,17,19,25-26H,4,7,10,12-13H2;1H/t17-,19-;/m0./s1
InChIKeyLLZDGVLFEYBUTC-QQTWVUFVSA-N
XLogP5.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The IUPAC name of (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (CID 22885126) is (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is Cl.FC(F)(F)COc1ccc(Cl)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The InChIKey is LLZDGVLFEYBUTC-QQTWVUFVSA-N. The full InChI is InChI=1S/C20H22ClF3N2O.ClH/c21-16-8-9-18(27-13-20(22,23)24)15(11-16)12-26-17-7-4-10-25-19(17)14-5-2-1-3-6-14;/h1-3,5-6,8-9,11,17,19,25-26H,4,7,10,12-13H2;1H/t17-,19-;/m0./s1.
What are the key properties of (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
(2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride has a molecular weight of 435.32 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 22885126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).