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

C22H29ClF3N3O — CID 18661264

IUPAC(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCN(C)c1ccc(OCC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl
InChIInChI=1S/C22H28F3N3O.ClH/c1-28(2)18-10-11-20(29-15-22(23,24)25)17(13-18)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16;/h3-5,7-8,10-11,13,19,21,26-27H,6,9,12,14-15H2,1-2H3;1H/t19-,21-;/m0./s1
InChIKeyQGKVLMJKUDOADE-RQBPZYBGSA-N
MW443.94 g/mol
LogP4.70
Rot. Bonds7

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

(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (PubChem CID 18661264) has the molecular formula C22H29ClF3N3O and a molecular weight of 443.94 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
PubChem CID18661264
Molecular FormulaC22H29ClF3N3O
Molecular Weight443.94 g/mol
Exact Mass443.20
IUPAC Name(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESCN(C)c1ccc(OCC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl
InChIInChI=1S/C22H28F3N3O.ClH/c1-28(2)18-10-11-20(29-15-22(23,24)25)17(13-18)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16;/h3-5,7-8,10-11,13,19,21,26-27H,6,9,12,14-15H2,1-2H3;1H/t19-,21-;/m0./s1
InChIKeyQGKVLMJKUDOADE-RQBPZYBGSA-N
XLogP4.70
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The IUPAC name of (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (CID 18661264) is (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The canonical SMILES for (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is CN(C)c1ccc(OCC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.Cl.
What is the InChIKey of (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The InChIKey is QGKVLMJKUDOADE-RQBPZYBGSA-N. The full InChI is InChI=1S/C22H28F3N3O.ClH/c1-28(2)18-10-11-20(29-15-22(23,24)25)17(13-18)14-27-19-9-6-12-26-21(19)16-7-4-3-5-8-16;/h3-5,7-8,10-11,13,19,21,26-27H,6,9,12,14-15H2,1-2H3;1H/t19-,21-;/m0./s1.
What are the key properties of (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride has a molecular weight of 443.94 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 18661264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).