1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine

C29H55F3N2 — CID 146657103

IUPAC1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
SMILESCCC(C)(C)N1CCC(C(C)(C)C)CC1CC1CC(C(C)(C)C)CC(C(F)(F)F)N1C(C)(C)C
InChIInChI=1S/C29H55F3N2/c1-13-28(11,12)33-15-14-20(25(2,3)4)16-22(33)19-23-17-21(26(5,6)7)18-24(29(30,31)32)34(23)27(8,9)10/h20-24H,13-19H2,1-12H3
InChIKeyHMOFLJSYBKSQOP-UHFFFAOYSA-N
MW488.77 g/mol
LogP8.55
Rot. Bonds4

About 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine

1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine (PubChem CID 146657103) has the molecular formula C29H55F3N2 and a molecular weight of 488.77 g/mol. Its IUPAC name is 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
PubChem CID146657103
Molecular FormulaC29H55F3N2
Molecular Weight488.77 g/mol
Exact Mass488.43
IUPAC Name1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine
SMILESCCC(C)(C)N1CCC(C(C)(C)C)CC1CC1CC(C(C)(C)C)CC(C(F)(F)F)N1C(C)(C)C
InChIInChI=1S/C29H55F3N2/c1-13-28(11,12)33-15-14-20(25(2,3)4)16-22(33)19-23-17-21(26(5,6)7)18-24(29(30,31)32)34(23)27(8,9)10/h20-24H,13-19H2,1-12H3
InChIKeyHMOFLJSYBKSQOP-UHFFFAOYSA-N
XLogP8.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.77
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Difluoro-3-(5-fluoro-1-methylpiperidin-2-yl)-1-methyl-5-(1-methylpiperidin-2-yl)piperidine
CID 126708550
4,4-Difluoro-3-(3-fluoro-6-methyl-1-propylpiperidin-3-yl)-1-propylpiperidine
CID 129226745
4-Tert-butyl-1-[4-[2-(2-cyclopropyl-2-methylpropyl)piperidin-4-yl]-1,1,1-trifluoro-4-methylpentan-2-yl]piperidine
CID 129253189
4-Tert-butyl-1-[5-methyl-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]hexan-2-yl]piperidine
CID 130219154
6-[1-(6-Tert-butyl-6-azaspiro[2.5]octan-2-yl)-2-methylpropan-2-yl]-2,2-difluoro-6-azaspiro[2.5]octane
CID 132234470
4-Tert-butyl-1-[5-[1-(2-fluoroethyl)-4-methylpiperidin-4-yl]-2,5-dimethylhexyl]-4-methylpiperidine
CID 132262451
4-Tert-butyl-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propan-2-yl]piperidine
CID 134184115
3-Tert-butyl-1-[[2-[(3-tert-butyl-1-cyclopentylpiperidin-4-yl)methyl]cyclopropyl]methyl]-3-fluoropiperidine
CID 134203296
4-Propan-2-yl-1-[[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]cyclobutyl]methyl]piperidine
CID 134488538
1-(2,3-Dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentyl]piperazine
CID 134576560
1-(2,3-Dimethylbutan-2-yl)-4-[4-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]butyl]piperazine
CID 134576589
1-Ethyl-5-methyl-2-[[1-(trifluoromethyl)piperidin-3-yl]methyl]piperidine
CID 135243839

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
The IUPAC name of 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine (CID 146657103) is 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine.
What is the SMILES notation for 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
The canonical SMILES for 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine is CCC(C)(C)N1CCC(C(C)(C)C)CC1CC1CC(C(C)(C)C)CC(C(F)(F)F)N1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
The InChIKey is HMOFLJSYBKSQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55F3N2/c1-13-28(11,12)33-15-14-20(25(2,3)4)16-22(33)19-23-17-21(26(5,6)7)18-24(29(30,31)32)34(23)27(8,9)10/h20-24H,13-19H2,1-12H3.
What are the key properties of 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine?
1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine has a molecular weight of 488.77 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2-[[4-tert-butyl-1-(2-methylbutan-2-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)piperidine is sourced from PubChem (CID 146657103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).