2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

C14H17F3N2O4 — CID 158628161

IUPAC2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CO)NC[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N2O2.C2HF3O2/c15-8-12(16)14-7-11-5-9-3-1-2-4-10(9)6-13-11;3-2(4,5)1(6)7/h1-4,11,13,15H,5-8H2,(H,14,16);(H,6,7)/t11-;/m0./s1
InChIKeyXGKGSOBJJFMIEL-MERQFXBCSA-N
MW334.29 g/mol
LogP0.44
Rot. Bonds3

About 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid

2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 158628161) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID158628161
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Name2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CO)NC[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N2O2.C2HF3O2/c15-8-12(16)14-7-11-5-9-3-1-2-4-10(9)6-13-11;3-2(4,5)1(6)7/h1-4,11,13,15H,5-8H2,(H,14,16);(H,6,7)/t11-;/m0./s1
InChIKeyXGKGSOBJJFMIEL-MERQFXBCSA-N
XLogP0.44
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-(4-chlorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 167851739
N-phenyl-6-(1,2,3,4-tetrahydroisoquinolin-3-ylmethylamino)pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166364471
1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 159156879
4-(hydroxymethyl)-4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)piperidine-1-carboxamide
CID 138030270
1-methyl-1-(2-phenylethyl)-3-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]urea
CID 135214209
1-[(2R)-1-(2,3-dihydro-1H-inden-2-yl)propan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 146512992
1-(2-amino-2-cyclopropylethyl)-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 167778484
(3S)-N-(2,2-difluoro-3-hydroxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106176629
3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
CID 71381550
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;hydrochloride
CID 156592430
(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
5-amino-1-methyl-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)pyrazole-3-carboxamide
CID 138030092

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid (CID 158628161) is 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is O=C(CO)NC[C@@H]1Cc2ccccc2CN1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XGKGSOBJJFMIEL-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16N2O2.C2HF3O2/c15-8-12(16)14-7-11-5-9-3-1-2-4-10(9)6-13-11;3-2(4,5)1(6)7/h1-4,11,13,15H,5-8H2,(H,14,16);(H,6,7)/t11-;/m0./s1.
What are the key properties of 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid?
2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 334.29 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158628161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).