tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C20H27F5N2O3 — CID 156774478

IUPACtert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)[C@H](COC(F)F)C1
InChIInChI=1S/C20H27F5N2O3/c1-13(14-5-7-15(8-6-14)20(23,24)25)26-9-10-27(18(28)30-19(2,3)4)16(11-26)12-29-17(21)22/h5-8,13,16-17H,9-12H2,1-4H3/t13?,16-/m0/s1
InChIKeyZEOULHVTJFKVJQ-VYIIXAMBSA-N
MW438.44 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 156774478) has the molecular formula C20H27F5N2O3 and a molecular weight of 438.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID156774478
Molecular FormulaC20H27F5N2O3
Molecular Weight438.44 g/mol
Exact Mass438.19
IUPAC Nametert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)[C@H](COC(F)F)C1
InChIInChI=1S/C20H27F5N2O3/c1-13(14-5-7-15(8-6-14)20(23,24)25)26-9-10-27(18(28)30-19(2,3)4)16(11-26)12-29-17(21)22/h5-8,13,16-17H,9-12H2,1-4H3/t13?,16-/m0/s1
InChIKeyZEOULHVTJFKVJQ-VYIIXAMBSA-N
XLogP4.93
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156774761
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
CID 176717124
tert-butyl (2S)-2-(difluoromethoxymethyl)piperidine-1-carboxylate
CID 134177579
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 170445601
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-(difluoromethoxymethyl)-4-[[2-(difluoromethoxy)spiro[3.3]heptan-6-yl]methyl]piperazine-1-carboxylate
CID 175155253
(2S)-2-(difluoromethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 166644106

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 156774478) is tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CC(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)OC(C)(C)C)[C@H](COC(F)F)C1.
What is the InChIKey of tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is ZEOULHVTJFKVJQ-VYIIXAMBSA-N. The full InChI is InChI=1S/C20H27F5N2O3/c1-13(14-5-7-15(8-6-14)20(23,24)25)26-9-10-27(18(28)30-19(2,3)4)16(11-26)12-29-17(21)22/h5-8,13,16-17H,9-12H2,1-4H3/t13?,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 156774478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).