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

C20H23F3N4O3S — CID 38559577

IUPACethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C
InChIInChI=1S/C20H23F3N4O3S/c1-3-30-19(29)18-13(2)10-17(31-18)25-16(28)12-26-6-8-27(9-7-26)15-5-4-14(11-24-15)20(21,22)23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,25,28)
InChIKeyGWOLRXZIMQTFNN-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.41
Rot. Bonds6

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

ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 38559577) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID38559577
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Nameethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C
InChIInChI=1S/C20H23F3N4O3S/c1-3-30-19(29)18-13(2)10-17(31-18)25-16(28)12-26-6-8-27(9-7-26)15-5-4-14(11-24-15)20(21,22)23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,25,28)
InChIKeyGWOLRXZIMQTFNN-UHFFFAOYSA-N
XLogP3.41
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913960
ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30733791
N-butyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288574
2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 38522887
ethyl 5-methyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24508103
ethyl 3-methyl-5-[[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 18127170
ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 41380519
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881
N-(5-methyl-2-phenylpyrazol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 17420505

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 38559577) is ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is GWOLRXZIMQTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-3-30-19(29)18-13(2)10-17(31-18)25-16(28)12-26-6-8-27(9-7-26)15-5-4-14(11-24-15)20(21,22)23/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,25,28).
What are the key properties of ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 38559577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).