5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile

C13H14F3N3OS — CID 103422875

IUPAC5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCCC(C(F)(F)F)C2)c(C#N)c1N
InChIInChI=1S/C13H14F3N3OS/c1-7(20)11-10(18)9(5-17)12(21-11)19-4-2-3-8(6-19)13(14,15)16/h8H,2-4,6,18H2,1H3
InChIKeyCRZFCQQBUUTKIV-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.18
Rot. Bonds2

About 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile

5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile (PubChem CID 103422875) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile
PubChem CID103422875
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile
SMILESCC(=O)c1sc(N2CCCC(C(F)(F)F)C2)c(C#N)c1N
InChIInChI=1S/C13H14F3N3OS/c1-7(20)11-10(18)9(5-17)12(21-11)19-4-2-3-8(6-19)13(14,15)16/h8H,2-4,6,18H2,1H3
InChIKeyCRZFCQQBUUTKIV-UHFFFAOYSA-N
XLogP3.18
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Acetyl-4-amino-2-(isopropylamino)thiophene-3-carbonitrile
CID 42647778
4-Amino-5-but-3-enoyl-2-(methylamino)thiophene-3-carbonitrile
CID 721976
5-Acetyl-4-amino-2-(ethylamino)thiophene-3-carbonitrile
CID 911669
4-amino-5-[(Z)-3-amino-2-cyanobut-2-enoyl]-2-morpholin-4-ylthiophene-3-carbonitrile
CID 164666746
5-Acetyl-4-amino-2-[(2,5-difluorophenyl)methylamino]thiophene-3-carbonitrile
CID 103417622
5-Acetyl-4-amino-2-[(4-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103418150
5-Acetyl-4-amino-2-[(3-fluorophenyl)methyl-methylamino]thiophene-3-carbonitrile
CID 103420733
4-Amino-5-(cyclopropanecarbonyl)-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carbonitrile
CID 103422796
4-Amino-2-[methyl(3,3,3-trifluoropropyl)amino]-5-propanoylthiophene-3-carbonitrile
CID 103422797
4-Amino-5-cyano-2-[methyl(3,3,3-trifluoropropyl)amino]thiophene-3-carboxamide
CID 103422798
3-Amino-4-cyclopropyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophene-2-carboxamide
CID 103422803
1-[3-Amino-4-methylsulfanyl-5-[methyl(3,3,3-trifluoropropyl)amino]thiophen-2-yl]ethanone
CID 103422805

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile (CID 103422875) is 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile is CC(=O)c1sc(N2CCCC(C(F)(F)F)C2)c(C#N)c1N.
What is the InChIKey of 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile?
The InChIKey is CRZFCQQBUUTKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c1-7(20)11-10(18)9(5-17)12(21-11)19-4-2-3-8(6-19)13(14,15)16/h8H,2-4,6,18H2,1H3.
What are the key properties of 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile?
5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile has a molecular weight of 317.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-amino-2-[3-(trifluoromethyl)piperidin-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 103422875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).