1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide

C11H17F3N2O2S — CID 47042761

IUPAC1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2S/c1-8(17)16-5-2-9(3-6-16)10(18)15-4-7-19-11(12,13)14/h9H,2-7H2,1H3,(H,15,18)
InChIKeyXYITYCXYACQFCI-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.61
Rot. Bonds4

About 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide

1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide (PubChem CID 47042761) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide
PubChem CID47042761
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)NCCSC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O2S/c1-8(17)16-5-2-9(3-6-16)10(18)15-4-7-19-11(12,13)14/h9H,2-7H2,1H3,(H,15,18)
InChIKeyXYITYCXYACQFCI-UHFFFAOYSA-N
XLogP1.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-methyl-3-sulfanyl-propanoyl]piperidine-4-carboxamide
CID 155289205
1-(2-(cyclopentylthio)acetyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49676883
1-(isopropylsulfonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 52417111
2-[1-(2,2-difluoroethyl)piperidin-4-yl]-N-(2-sulfanylethyl)acetamide
CID 177680414
N-methyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 60892543
3,3-difluoro-N-(2-methylpropyl)piperidine-4-carboxamide
CID 121620279
1-methyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 124199639
1-methyl-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 124199665
4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 135177473
4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 135177489
1-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
CID 138603770
4-methyl-1-(1-sulfanylethyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 155455807

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide (CID 47042761) is 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)NCCSC(F)(F)F)CC1.
What is the InChIKey of 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide?
The InChIKey is XYITYCXYACQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-8(17)16-5-2-9(3-6-16)10(18)15-4-7-19-11(12,13)14/h9H,2-7H2,1H3,(H,15,18).
What are the key properties of 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide?
1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 47042761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).