(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine

C22H27F3N2O2 — CID 44578023

IUPAC(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(OC)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H27F3N2O2/c1-28-19-11-10-16(21(29-2)22(23,24)25)13-17(19)14-27-18-9-6-12-26-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-21,26-27H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1
InChIKeyPLNKPZJIUDXZNC-WZENJKSDSA-N
MW408.46 g/mol
LogP4.53
Rot. Bonds7

About (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 44578023) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID44578023
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1ccc(C(OC)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C22H27F3N2O2/c1-28-19-11-10-16(21(29-2)22(23,24)25)13-17(19)14-27-18-9-6-12-26-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-21,26-27H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1
InChIKeyPLNKPZJIUDXZNC-WZENJKSDSA-N
XLogP4.53
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.53
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-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 44578023) is (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine is COc1ccc(C(OC)C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is PLNKPZJIUDXZNC-WZENJKSDSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-28-19-11-10-16(21(29-2)22(23,24)25)13-17(19)14-27-18-9-6-12-26-20(18)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,20-21,26-27H,6,9,12,14H2,1-2H3/t18-,20-,21?/m0/s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 408.46 g/mol, XLogP of 4.53, 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-methoxy-5-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 44578023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).