methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C20H22F3N3O3S — CID 22199163

IUPACmethyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O3S/c1-13-10-16(19(28)29-2)18(30-13)24-17(27)12-25-6-8-26(9-7-25)15-5-3-4-14(11-15)20(21,22)23/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,27)
InChIKeyQYSQDUKUKXJYFD-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.62
Rot. Bonds5

About methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22199163) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22199163
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Namemethyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H22F3N3O3S/c1-13-10-16(19(28)29-2)18(30-13)24-17(27)12-25-6-8-26(9-7-25)15-5-3-4-14(11-15)20(21,22)23/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,27)
InChIKeyQYSQDUKUKXJYFD-UHFFFAOYSA-N
XLogP3.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199150
methyl 5-methyl-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2005543
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
ethyl 1-methyl-5-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]pyrazole-4-carboxylate
CID 56541312
methyl 6-methoxy-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 3817799
N-[2-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199190
N-(4-bromophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199175
N-(2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466887
N-(4-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide;hydrochloride
CID 171700191
N-(2,4,5-trichlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199205
N,N,4-trimethyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 22199140
N-(4-butoxyphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 3229501

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22199163) is methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QYSQDUKUKXJYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-13-10-16(19(28)29-2)18(30-13)24-17(27)12-25-6-8-26(9-7-25)15-5-3-4-14(11-15)20(21,22)23/h3-5,10-11H,6-9,12H2,1-2H3,(H,24,27).
What are the key properties of methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22199163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).