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

C22H28F3N3O — CID 18661265

IUPAC(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCN(C)c1ccc(OCC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C22H28F3N3O/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/t19-,21-/m0/s1
InChIKeySWWZJXUKLVDUFC-FPOVZHCZSA-N
MW407.48 g/mol
LogP4.28
Rot. Bonds7

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

(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 18661265) has the molecular formula C22H28F3N3O and a molecular weight of 407.48 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID18661265
Molecular FormulaC22H28F3N3O
Molecular Weight407.48 g/mol
Exact Mass407.22
IUPAC Name(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCN(C)c1ccc(OCC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C22H28F3N3O/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/t19-,21-/m0/s1
InChIKeySWWZJXUKLVDUFC-FPOVZHCZSA-N
XLogP4.28
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.28
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?
The IUPAC name of (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 18661265) is (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is CN(C)c1ccc(OCC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is SWWZJXUKLVDUFC-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H28F3N3O/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/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?
(2S,3S)-N-[[5-(dimethylamino)-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 407.48 g/mol, XLogP of 4.28, 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 is sourced from PubChem (CID 18661265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).