ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate

C20H22F3N3O3S — CID 55755895

IUPACethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H22F3N3O3S/c1-3-29-19(28)16-12(2)10-15(30-16)25-18(27)13-6-5-9-26(11-13)17-14(20(21,22)23)7-4-8-24-17/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,25,27)
InChIKeyVZYKHXUMDCXTCD-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.50
Rot. Bonds5

About ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate

ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 55755895) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID55755895
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Nameethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H22F3N3O3S/c1-3-29-19(28)16-12(2)10-15(30-16)25-18(27)13-6-5-9-26(11-13)17-14(20(21,22)23)7-4-8-24-17/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,25,27)
InChIKeyVZYKHXUMDCXTCD-UHFFFAOYSA-N
XLogP4.50
TPSA71.53 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 ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 2-[[(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 51955858
N-(4-iodo-2-methylphenyl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55712610
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 78875180
N'-[2-(2-ethoxyphenoxy)acetyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbohydrazide
CID 55712443
(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 51955026
1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 47174336
ethyl 3-methyl-5-[(1-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 60921466
N-[4-(sulfamoylmethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55910572
N'-[2-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbohydrazide
CID 55718313
ethyl 3-methyl-5-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 16862892
N-[3-(difluoromethoxy)-4-methoxyphenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 46485215
(3S)-N-[(1R,2R)-2-methoxycyclohexyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 100700324

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 55755895) is ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C2CCCN(c3ncccc3C(F)(F)F)C2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is VZYKHXUMDCXTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-3-29-19(28)16-12(2)10-15(30-16)25-18(27)13-6-5-9-26(11-13)17-14(20(21,22)23)7-4-8-24-17/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,25,27).
What are the key properties of ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 441.48 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55755895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).