(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine

C23H29F3N2O — CID 10454013

IUPAC(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCC(C)(C)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C23H29F3N2O/c1-22(2,3)18-11-12-20(29-23(24,25)26)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyDLFQYLFMHDOVDP-FPOVZHCZSA-N
MW406.49 g/mol
LogP5.47
Rot. Bonds5

About (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 10454013) has the molecular formula C23H29F3N2O and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID10454013
Molecular FormulaC23H29F3N2O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESCC(C)(C)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIInChI=1S/C23H29F3N2O/c1-22(2,3)18-11-12-20(29-23(24,25)26)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1
InChIKeyDLFQYLFMHDOVDP-FPOVZHCZSA-N
XLogP5.47
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.47
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-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine (CID 10454013) is (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is CC(C)(C)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1.
What is the InChIKey of (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is DLFQYLFMHDOVDP-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H29F3N2O/c1-22(2,3)18-11-12-20(29-23(24,25)26)17(14-18)15-28-19-10-7-13-27-21(19)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,21,27-28H,7,10,13,15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 406.49 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 10454013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).