1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

C21H22F6N4OS — CID 129021545

IUPAC1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)C[C@H]1C
InChIInChI=1S/C21H22F6N4OS/c1-12-9-29(7-8-31(12)13(2)32)17-4-3-16(20(22,23)24)14-5-6-30(10-15(14)17)19-28-18(11-33-19)21(25,26)27/h3-4,11-12H,5-10H2,1-2H3/t12-/m1/s1
InChIKeyWRKNPMLCDYFOGG-GFCCVEGCSA-N
MW492.49 g/mol
LogP4.80
Rot. Bonds2

About 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 129021545) has the molecular formula C21H22F6N4OS and a molecular weight of 492.49 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
PubChem CID129021545
Molecular FormulaC21H22F6N4OS
Molecular Weight492.49 g/mol
Exact Mass492.14
IUPAC Name1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)C[C@H]1C
InChIInChI=1S/C21H22F6N4OS/c1-12-9-29(7-8-31(12)13(2)32)17-4-3-16(20(22,23)24)14-5-6-30(10-15(14)17)19-28-18(11-33-19)21(25,26)27/h3-4,11-12H,5-10H2,1-2H3/t12-/m1/s1
InChIKeyWRKNPMLCDYFOGG-GFCCVEGCSA-N
XLogP4.80
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657336
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396079
2-(5-Methyl-pyrazol-1-yl)-1-{(R)-2-methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396105
1-[(2R)-4-[2-(4-tert-butyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 118396173
2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-1-{(R)-2-methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396219
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R)-4-[2-(4-ethyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396252
2-(3-Methyl-pyrazol-1-yl)-1-{(R)-2-methyl-4-[5-trifluoromethyl-2-(4-trifluoromethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396289
2-[8-[(3R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carbonitrile
CID 118396308
1-(4-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)thiazol-2-yl)-3-(2-(trifluoromethyl)phenyl)urea
CID 45503537
N-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,3-thiazol-4-yl]methyl]-N-(4-fluorophenyl)-2,2-dimethylpropanamide
CID 68492537
[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-yl]methanone
CID 87350825
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]-(4-methyl-1,3-thiazol-2-yl)amino]-4,4,4-trifluoro-3-phenylbutanamide
CID 117721117

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 129021545) is 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)C[C@H]1C.
What is the InChIKey of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The InChIKey is WRKNPMLCDYFOGG-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F6N4OS/c1-12-9-29(7-8-31(12)13(2)32)17-4-3-16(20(22,23)24)14-5-6-30(10-15(14)17)19-28-18(11-33-19)21(25,26)27/h3-4,11-12H,5-10H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 492.49 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-4-[5-(trifluoromethyl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129021545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).