1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol

C17H20F3N3OS — CID 126802626

IUPAC1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol
SMILESCC(O)c1cnc(CNc2cccc3c2CCN(CC(F)(F)F)C3)s1
InChIInChI=1S/C17H20F3N3OS/c1-11(24)15-7-22-16(25-15)8-21-14-4-2-3-12-9-23(6-5-13(12)14)10-17(18,19)20/h2-4,7,11,21,24H,5-6,8-10H2,1H3
InChIKeyRDSAIZAPIZQNJT-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.73
Rot. Bonds5

About 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol

1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol (PubChem CID 126802626) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol
PubChem CID126802626
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol
SMILESCC(O)c1cnc(CNc2cccc3c2CCN(CC(F)(F)F)C3)s1
InChIInChI=1S/C17H20F3N3OS/c1-11(24)15-7-22-16(25-15)8-21-14-4-2-3-12-9-23(6-5-13(12)14)10-17(18,19)20/h2-4,7,11,21,24H,5-6,8-10H2,1H3
InChIKeyRDSAIZAPIZQNJT-UHFFFAOYSA-N
XLogP3.73
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol (CID 126802626) is 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol is CC(O)c1cnc(CNc2cccc3c2CCN(CC(F)(F)F)C3)s1.
What is the InChIKey of 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is RDSAIZAPIZQNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c1-11(24)15-7-22-16(25-15)8-21-14-4-2-3-12-9-23(6-5-13(12)14)10-17(18,19)20/h2-4,7,11,21,24H,5-6,8-10H2,1H3.
What are the key properties of 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol?
1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 371.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 126802626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).