tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate

C22H33F3N2O2 — CID 170445601

IUPACtert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C22H33F3N2O2/c1-14(2)19(17-8-10-18(11-9-17)22(23,24)25)26-12-16(4)27(13-15(26)3)20(28)29-21(5,6)7/h8-11,14-16,19H,12-13H2,1-7H3/t15-,16+,19?/m1/s1
InChIKeyRBDSKICWWUJKEO-IEAUQHRDSA-N
MW414.51 g/mol
LogP5.73
Rot. Bonds3

About tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate

tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate (PubChem CID 170445601) has the molecular formula C22H33F3N2O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
PubChem CID170445601
Molecular FormulaC22H33F3N2O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC Nametert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C22H33F3N2O2/c1-14(2)19(17-8-10-18(11-9-17)22(23,24)25)26-12-16(4)27(13-15(26)3)20(28)29-21(5,6)7/h8-11,14-16,19H,12-13H2,1-7H3/t15-,16+,19?/m1/s1
InChIKeyRBDSKICWWUJKEO-IEAUQHRDSA-N
XLogP5.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,5S)-4-[bis(4-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 175933152
3-[(2R,5S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(4-fluorophenyl)propanoic acid
CID 146466489
tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
CID 176717124
tert-butyl (2S,5R)-4-[(4-fluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445617
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 170433724
tert-butyl 3-[1-[4-(trifluoromethyl)phenyl]ethoxy]azetidine-1-carboxylate
CID 151071009
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595
tert-butyl (6R)-6-methyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 170567981
tert-butyl (2S,5S)-4-[bis(4-fluorophenyl)methyl]-5-formyl-2-methylpiperazine-1-carboxylate
CID 170445631
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156774478

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate (CID 170445601) is tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate is CC(C)C(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is RBDSKICWWUJKEO-IEAUQHRDSA-N. The full InChI is InChI=1S/C22H33F3N2O2/c1-14(2)19(17-8-10-18(11-9-17)22(23,24)25)26-12-16(4)27(13-15(26)3)20(28)29-21(5,6)7/h8-11,14-16,19H,12-13H2,1-7H3/t15-,16+,19?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
tert-butyl (2S,5R)-2,5-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.73, 3 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-dimethyl-4-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 170445601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).