(2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 117073186

IUPAC(2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(N3CCN(C(=O)[C@H](C)O)CC3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-12-10-18-11-14-4-3-5-15(16(12)14)19-6-8-20(9-7-19)17(22)13(2)21;3-2(4,5)1(6)7/h3-5,10-11,13,21H,6-9H2,1-2H3;(H,6,7)/t13-;/m0./s1
InChIKeyCJOAGBFMGIKXMJ-ZOWNYOTGSA-N
MW413.40 g/mol
LogP2.21
Rot. Bonds2

About (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 117073186) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID117073186
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(N3CCN(C(=O)[C@H](C)O)CC3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-12-10-18-11-14-4-3-5-15(16(12)14)19-6-8-20(9-7-19)17(22)13(2)21;3-2(4,5)1(6)7/h3-5,10-11,13,21H,6-9H2,1-2H3;(H,6,7)/t13-;/m0./s1
InChIKeyCJOAGBFMGIKXMJ-ZOWNYOTGSA-N
XLogP2.21
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 117073186) is (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is Cc1cncc2cccc(N3CCN(C(=O)[C@H](C)O)CC3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CJOAGBFMGIKXMJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-12-10-18-11-14-4-3-5-15(16(12)14)19-6-8-20(9-7-19)17(22)13(2)21;3-2(4,5)1(6)7/h3-5,10-11,13,21H,6-9H2,1-2H3;(H,6,7)/t13-;/m0./s1.
What are the key properties of (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).