4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine

C20H30F3NO2S — CID 161262735

IUPAC4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
SMILESCC(C)(C)C1CCN(Cc2ccc([C@H](CS(C)(=O)=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H30F3NO2S/c1-19(2,3)17-9-11-24(12-10-17)13-15-5-7-16(8-6-15)18(20(21,22)23)14-27(4,25)26/h5-8,17-18H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyVCTSFGMBHGPOKT-SFHVURJKSA-N
MW405.53 g/mol
LogP4.64
Rot. Bonds5

About 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine

4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine (PubChem CID 161262735) has the molecular formula C20H30F3NO2S and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
PubChem CID161262735
Molecular FormulaC20H30F3NO2S
Molecular Weight405.53 g/mol
Exact Mass405.19
IUPAC Name4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
SMILESCC(C)(C)C1CCN(Cc2ccc([C@H](CS(C)(=O)=O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H30F3NO2S/c1-19(2,3)17-9-11-24(12-10-17)13-15-5-7-16(8-6-15)18(20(21,22)23)14-27(4,25)26/h5-8,17-18H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyVCTSFGMBHGPOKT-SFHVURJKSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine?
The IUPAC name of 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine (CID 161262735) is 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine is CC(C)(C)C1CCN(Cc2ccc([C@H](CS(C)(=O)=O)C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine?
The InChIKey is VCTSFGMBHGPOKT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30F3NO2S/c1-19(2,3)17-9-11-24(12-10-17)13-15-5-7-16(8-6-15)18(20(21,22)23)14-27(4,25)26/h5-8,17-18H,9-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine?
4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine has a molecular weight of 405.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine is sourced from PubChem (CID 161262735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).