tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C22H32F4N2O2 — CID 171572081

IUPACtert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32F4N2O2/c1-7-16-13-28(20(29)30-21(4,5)6)17(8-2)12-27(16)14(3)18-10-9-15(23)11-19(18)22(24,25)26/h9-11,14,16-17H,7-8,12-13H2,1-6H3/t14?,16-,17+/m1/s1
InChIKeyCHWWMLWFUHRZAE-XMKPYSNPSA-N
MW432.50 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 171572081) has the molecular formula C22H32F4N2O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID171572081
Molecular FormulaC22H32F4N2O2
Molecular Weight432.50 g/mol
Exact Mass432.24
IUPAC Nametert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32F4N2O2/c1-7-16-13-28(20(29)30-21(4,5)6)17(8-2)12-27(16)14(3)18-10-9-15(23)11-19(18)22(24,25)26/h9-11,14,16-17H,7-8,12-13H2,1-6H3/t14?,16-,17+/m1/s1
InChIKeyCHWWMLWFUHRZAE-XMKPYSNPSA-N
XLogP6.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 171572081) is tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CC[C@H]1CN(C(C)c2ccc(F)cc2C(F)(F)F)[C@H](CC)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is CHWWMLWFUHRZAE-XMKPYSNPSA-N. The full InChI is InChI=1S/C22H32F4N2O2/c1-7-16-13-28(20(29)30-21(4,5)6)17(8-2)12-27(16)14(3)18-10-9-15(23)11-19(18)22(24,25)26/h9-11,14,16-17H,7-8,12-13H2,1-6H3/t14?,16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171572081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).