tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate

C26H34F3N5O2 — CID 129021503

IUPACtert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
SMILESCCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3C2)cn1
InChIInChI=1S/C26H34F3N5O2/c1-6-23-30-13-18(14-31-23)32-10-9-19-20(16-32)22(8-7-21(19)26(27,28)29)33-11-12-34(17(2)15-33)24(35)36-25(3,4)5/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3
InChIKeyDJLIHFYPYJYZBF-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 129021503) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
PubChem CID129021503
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Nametert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
SMILESCCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3C2)cn1
InChIInChI=1S/C26H34F3N5O2/c1-6-23-30-13-18(14-31-23)32-10-9-19-20(16-32)22(8-7-21(19)26(27,28)29)33-11-12-34(17(2)15-33)24(35)36-25(3,4)5/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3
InChIKeyDJLIHFYPYJYZBF-UHFFFAOYSA-N
XLogP5.07
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396144
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-8-yl]piperazine-1-carboxylate
CID 118396301
1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 118396244
1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 118396160
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
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-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 177040055
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021565
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate (CID 129021503) is tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate is CCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)OC(C)(C)C)C(C)C4)c3C2)cn1.
What is the InChIKey of tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DJLIHFYPYJYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c1-6-23-30-13-18(14-31-23)32-10-9-19-20(16-32)22(8-7-21(19)26(27,28)29)33-11-12-34(17(2)15-33)24(35)36-25(3,4)5/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129021503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).