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

C21H25F3N2O — CID 15549737

IUPAC(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/m0/s1
InChIKeyGXIYYBXZKMHKPE-ICSRJNTNSA-N
MW378.44 g/mol
LogP4.38
Rot. Bonds6

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

(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 15549737) has the molecular formula C21H25F3N2O and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID15549737
Molecular FormulaC21H25F3N2O
Molecular Weight378.44 g/mol
Exact Mass378.19
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/m0/s1
InChIKeyGXIYYBXZKMHKPE-ICSRJNTNSA-N
XLogP4.38
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 15549737) is (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(CC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is GXIYYBXZKMHKPE-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H25F3N2O/c1-27-19-10-9-15(13-21(22,23)24)12-17(19)14-26-18-8-5-11-25-20(18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,18,20,25-26H,5,8,11,13-14H2,1H3/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 378.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 15549737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).