tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane

C26H41F3N2O3S — CID 142248616

About tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane

tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane (PubChem CID 142248616) has the molecular formula C26H41F3N2O3S and a molecular weight of 518.69 g/mol. Its IUPAC name is tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane
• PubChem CID: 142248616
• Molecular Formula: C26H41F3N2O3S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.28
• IUPAC Name: tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane
• SMILES: CC.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc(OSC(F)(F)F)cc2C1
• InChI: InChI=1S/C24H35F3N2O3S.C2H6/c1-5-28(16-17-10-12-29(13-11-17)22(30)31-23(2,3)4)20-8-6-18-7-9-21(15-19(18)14-20)32-33-24(25,26)27;1-2/h7,9,15,17,20H,5-6,8,10-14,16H2,1-4H3;1-2H3
• InChIKey: XINIRHULIBDGEN-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane (CID 142248616) is tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane is CC.CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCc2ccc(OSC(F)(F)F)cc2C1.

What is the InChIKey of tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane?

The InChIKey is XINIRHULIBDGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N2O3S.C2H6/c1-5-28(16-17-10-12-29(13-11-17)22(30)31-23(2,3)4)20-8-6-18-7-9-21(15-19(18)14-20)32-33-24(25,26)27;1-2/h7,9,15,17,20H,5-6,8,10-14,16H2,1-4H3;1-2H3.

What are the key properties of tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane?

tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane has a molecular weight of 518.69 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[ethyl-[7-(trifluoromethylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 142248616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).