3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid

C41H45F5N8O8 — CID 159145603

IUPAC3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNc2nc(-c3cc(F)ccc3O)cn(C3CCCNC3)c2=O)c(OC)c1.Nc1nc(-c2cc(F)ccc2O)cn(C2CCCNC2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O4.C15H17FN4O2.C2HF3O2/c1-32-18-7-5-15(22(11-18)33-2)12-27-23-24(31)29(17-4-3-9-26-13-17)14-20(28-23)19-10-16(25)6-8-21(19)30;16-9-3-4-13(21)11(6-9)12-8-20(15(22)14(17)19-12)10-2-1-5-18-7-10;3-2(4,5)1(6)7/h5-8,10-11,14,17,26,30H,3-4,9,12-13H2,1-2H3,(H,27,28);3-4,6,8,10,18,21H,1-2,5,7H2,(H2,17,19);(H,6,7)
InChIKeyDBKFLJDSAVYHTH-UHFFFAOYSA-N
MW872.85 g/mol
LogP5.20
Rot. Bonds9

About 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid

3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159145603) has the molecular formula C41H45F5N8O8 and a molecular weight of 872.85 g/mol. Its IUPAC name is 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID159145603
Molecular FormulaC41H45F5N8O8
Molecular Weight872.85 g/mol
Exact Mass872.33
IUPAC Name3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CNc2nc(-c3cc(F)ccc3O)cn(C3CCCNC3)c2=O)c(OC)c1.Nc1nc(-c2cc(F)ccc2O)cn(C2CCCNC2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27FN4O4.C15H17FN4O2.C2HF3O2/c1-32-18-7-5-15(22(11-18)33-2)12-27-23-24(31)29(17-4-3-9-26-13-17)14-20(28-23)19-10-16(25)6-8-21(19)30;16-9-3-4-13(21)11(6-9)12-8-20(15(22)14(17)19-12)10-2-1-5-18-7-10;3-2(4,5)1(6)7/h5-8,10-11,14,17,26,30H,3-4,9,12-13H2,1-2H3,(H,27,28);3-4,6,8,10,18,21H,1-2,5,7H2,(H2,17,19);(H,6,7)
InChIKeyDBKFLJDSAVYHTH-UHFFFAOYSA-N
XLogP5.20
TPSA228.11 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500872.85
LogP ≤ 55.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Benzyl 3-[3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-phenylmethoxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylate
CID 58973296
3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one
CID 58973302
benzyl 3-[3-[(2,4-dimethoxybenzyl)amino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1(2H)-yl]piperidine-1-carboxylate
CID 69338152
3-[3-[(2,4-Dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
CID 91107332
6-(2,6-Dimethoxyphenyl)-4-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one;6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 157476168
3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 158845900
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-chloro-4-methyl-1,2,4-triazin-5-one;6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 174217733
6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 174217810
benzyl 3-[5-[2-(benzyloxy)phenyl]-3-[(2,4-dimethoxybenzyl)amino]-2-oxopyrazin-1(2H)-yl]piperidine-1-carboxylate
CID 58973300
5-[2-(benzyloxy)phenyl]-3-[(2,4-dimethoxybenzyl)amino]-1-piperidin-3-ylpyrazin-2(1H)-one
CID 58973307
3-[3-[(2,4-Dimethoxyphenyl)methylamino]-2-oxo-5-(2-phenylmethoxyphenyl)pyrazin-1-yl]piperidine-1-carboxylic acid
CID 90909186
3-[5-Chloro-3-[(2,4-dimethoxyphenyl)methylamino]-2-oxopyrazin-1-yl]piperidine-1-carboxylic acid
CID 90910826

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid (CID 159145603) is 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid is COc1ccc(CNc2nc(-c3cc(F)ccc3O)cn(C3CCCNC3)c2=O)c(OC)c1.Nc1nc(-c2cc(F)ccc2O)cn(C2CCCNC2)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is DBKFLJDSAVYHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4.C15H17FN4O2.C2HF3O2/c1-32-18-7-5-15(22(11-18)33-2)12-27-23-24(31)29(17-4-3-9-26-13-17)14-20(28-23)19-10-16(25)6-8-21(19)30;16-9-3-4-13(21)11(6-9)12-8-20(15(22)14(17)19-12)10-2-1-5-18-7-10;3-2(4,5)1(6)7/h5-8,10-11,14,17,26,30H,3-4,9,12-13H2,1-2H3,(H,27,28);3-4,6,8,10,18,21H,1-2,5,7H2,(H2,17,19);(H,6,7).
What are the key properties of 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid?
3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 872.85 g/mol, XLogP of 5.20, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;3-[(2,4-dimethoxyphenyl)methylamino]-5-(5-fluoro-2-hydroxyphenyl)-1-piperidin-3-ylpyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159145603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).