4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide

C12H21F3N2OS — CID 135177473

IUPAC4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
SMILESCC(S)N1CCC(C)(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2OS/c1-9(19)17-7-4-11(2,5-8-17)10(18)16-6-3-12(13,14)15/h9,19H,3-8H2,1-2H3,(H,16,18)
InChIKeyNLURUKMTAXJNAQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.43
Rot. Bonds4

About 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide

4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide (PubChem CID 135177473) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
PubChem CID135177473
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
SMILESCC(S)N1CCC(C)(C(=O)NCCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2OS/c1-9(19)17-7-4-11(2,5-8-17)10(18)16-6-3-12(13,14)15/h9,19H,3-8H2,1-2H3,(H,16,18)
InChIKeyNLURUKMTAXJNAQ-UHFFFAOYSA-N
XLogP2.43
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The IUPAC name of 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide (CID 135177473) is 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The canonical SMILES for 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide is CC(S)N1CCC(C)(C(=O)NCCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The InChIKey is NLURUKMTAXJNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-9(19)17-7-4-11(2,5-8-17)10(18)16-6-3-12(13,14)15/h9,19H,3-8H2,1-2H3,(H,16,18).
What are the key properties of 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide is sourced from PubChem (CID 135177473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).