ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate

C16H21F3N2O3S — CID 41380519

IUPACethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCC[C@@H](C(F)(F)F)C2)cc1C
InChIInChI=1S/C16H21F3N2O3S/c1-3-24-15(23)14-10(2)7-13(25-14)20-12(22)9-21-6-4-5-11(8-21)16(17,18)19/h7,11H,3-6,8-9H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyWPDBDKZHNMABBK-LLVKDONJSA-N
MW378.42 g/mol
LogP3.45
Rot. Bonds5

About ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 41380519) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID41380519
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Nameethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CN2CCC[C@@H](C(F)(F)F)C2)cc1C
InChIInChI=1S/C16H21F3N2O3S/c1-3-24-15(23)14-10(2)7-13(25-14)20-12(22)9-21-6-4-5-11(8-21)16(17,18)19/h7,11H,3-6,8-9H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyWPDBDKZHNMABBK-LLVKDONJSA-N
XLogP3.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-methyl-5-[[2-[4-(2-methylpropanoylamino)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 55739127
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
ethyl 3-methyl-5-[[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 37113322
ethyl 5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41334880
ethyl 3-methyl-5-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 38559577
ethyl 5-[[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30733791
ethyl 5-[[2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 30648110
ethyl 3-methyl-5-[[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 18127170
ethyl 5-[[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55830976
ethyl 3-methyl-5-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 16862892
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 3-methyl-5-[(1-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 60921466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 41380519) is ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CN2CCC[C@@H](C(F)(F)F)C2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is WPDBDKZHNMABBK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-3-24-15(23)14-10(2)7-13(25-14)20-12(22)9-21-6-4-5-11(8-21)16(17,18)19/h7,11H,3-6,8-9H2,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 41380519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).