1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone

C13H17F3N2O2S — CID 103422876

IUPAC1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
SMILESCOc1c(N2CCCC(C(F)(F)F)C2)sc(C(C)=O)c1N
InChIInChI=1S/C13H17F3N2O2S/c1-7(19)11-9(17)10(20-2)12(21-11)18-5-3-4-8(6-18)13(14,15)16/h8H,3-6,17H2,1-2H3
InChIKeyKDNAQAIMSRRDMS-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.32
Rot. Bonds3

About 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone

1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone (PubChem CID 103422876) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
PubChem CID103422876
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone
SMILESCOc1c(N2CCCC(C(F)(F)F)C2)sc(C(C)=O)c1N
InChIInChI=1S/C13H17F3N2O2S/c1-7(19)11-9(17)10(20-2)12(21-11)18-5-3-4-8(6-18)13(14,15)16/h8H,3-6,17H2,1-2H3
InChIKeyKDNAQAIMSRRDMS-UHFFFAOYSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophene-2-carboxamide
CID 103422881
1-[3-amino-5-(4,4-dimethylazepan-1-yl)-4-methoxythiophen-2-yl]ethanone
CID 103422782
3-amino-4-methoxy-5-(3-methoxypiperidin-1-yl)thiophene-2-carboxamide
CID 103507599
1-[3-amino-5-(2-ethylmorpholin-4-yl)-4-methoxythiophen-2-yl]ethanone
CID 103508916
methyl 3-amino-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103382171
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-amino-4-methoxythiophene-2-carboxamide
CID 103505458
3-amino-5-(3-aminopyrrolidin-1-yl)-4-methoxythiophene-2-carboxamide
CID 103525772
3-amino-5-(azepan-1-yl)-N-cyclopropyl-4-methoxythiophene-2-carboxamide
CID 103419611
1-[3-amino-5-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxythiophen-2-yl]ethanone
CID 103417342
3-amino-4-methoxy-N-methyl-5-pyrrolidin-1-ylthiophene-2-carboxamide
CID 103418885
methyl 3-amino-5-(3-ethylpyrrolidin-1-yl)-4-methoxythiophene-2-carboxylate
CID 103506141
methyl 3-amino-4-methoxy-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506297

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone (CID 103422876) is 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone is COc1c(N2CCCC(C(F)(F)F)C2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
The InChIKey is KDNAQAIMSRRDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-7(19)11-9(17)10(20-2)12(21-11)18-5-3-4-8(6-18)13(14,15)16/h8H,3-6,17H2,1-2H3.
What are the key properties of 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone?
1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone has a molecular weight of 322.35 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-5-[3-(trifluoromethyl)piperidin-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 103422876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).