thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C21H25F3N2O6S — CID 154886124

IUPACthiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O4S.C2HF3O2/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16;3-2(4,5)1(6)7/h4-7,12H,8-11,13H2,1-3H3;(H,6,7)
InChIKeyFYPKOFPGLLPYDI-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.37
Rot. Bonds6

About thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 154886124) has the molecular formula C21H25F3N2O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namethiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID154886124
Molecular FormulaC21H25F3N2O6S
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Namethiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O4S.C2HF3O2/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16;3-2(4,5)1(6)7/h4-7,12H,8-11,13H2,1-3H3;(H,6,7)
InChIKeyFYPKOFPGLLPYDI-UHFFFAOYSA-N
XLogP3.37
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366168
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
oxalic acid;(4-phenylphenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366111
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
2-[4-(trifluoromethyl)phenoxy]-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55772411
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46637456
(2-methylfuran-3-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46655883
(5,6,7-trimethoxynaphthalen-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110182317
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55740839
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196

Frequently Asked Questions

What is the IUPAC name of thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 154886124) is thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)c(OC)c1OC.O=C(O)C(F)(F)F.
What is the InChIKey of thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FYPKOFPGLLPYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.C2HF3O2/c1-23-15-7-6-14(17(24-2)18(15)25-3)13-20-8-10-21(11-9-20)19(22)16-5-4-12-26-16;3-2(4,5)1(6)7/h4-7,12H,8-11,13H2,1-3H3;(H,6,7).
What are the key properties of thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 490.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154886124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).