tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate

C20H28F3N3O2 — CID 118396301

IUPACtert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c3c2CNCC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O2/c1-13-12-25(9-10-26(13)18(27)28-19(2,3)4)17-6-5-16(20(21,22)23)14-7-8-24-11-15(14)17/h5-6,13,24H,7-12H2,1-4H3/t13-/m0/s1
InChIKeyHLHVBNSYWTYOAC-ZDUSSCGKSA-N
MW399.46 g/mol
LogP3.80
Rot. Bonds1

About tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate (PubChem CID 118396301) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
PubChem CID118396301
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Nametert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c3c2CNCC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O2/c1-13-12-25(9-10-26(13)18(27)28-19(2,3)4)17-6-5-16(20(21,22)23)14-7-8-24-11-15(14)17/h5-6,13,24H,7-12H2,1-4H3/t13-/m0/s1
InChIKeyHLHVBNSYWTYOAC-ZDUSSCGKSA-N
XLogP3.80
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
CID 129021503
tert-butyl 4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 177040055
tert-butyl (2S)-4-[2-fluoro-6-(methylcarbamoyl)-3-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 177274377
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-[3-bromo-4-(trifluoromethyl)benzoyl]-2-methylpiperazine-1-carboxylate
CID 176508171
tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
CID 172914604

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate (CID 118396301) is tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate is C[C@H]1CN(c2ccc(C(F)(F)F)c3c2CNCC3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate?
The InChIKey is HLHVBNSYWTYOAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-13-12-25(9-10-26(13)18(27)28-19(2,3)4)17-6-5-16(20(21,22)23)14-7-8-24-11-15(14)17/h5-6,13,24H,7-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118396301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).