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

C13H23F3N2OS — CID 135177489

IUPAC4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
SMILESCCC1(C(=O)NCCC(F)(F)F)CCN(C(C)S)CC1
InChIInChI=1S/C13H23F3N2OS/c1-3-12(5-8-18(9-6-12)10(2)20)11(19)17-7-4-13(14,15)16/h10,20H,3-9H2,1-2H3,(H,17,19)
InChIKeyWEORDXZOTJSNSF-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.82
Rot. Bonds5

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

4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide (PubChem CID 135177489) has the molecular formula C13H23F3N2OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
PubChem CID135177489
Molecular FormulaC13H23F3N2OS
Molecular Weight312.40 g/mol
Exact Mass312.15
IUPAC Name4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
SMILESCCC1(C(=O)NCCC(F)(F)F)CCN(C(C)S)CC1
InChIInChI=1S/C13H23F3N2OS/c1-3-12(5-8-18(9-6-12)10(2)20)11(19)17-7-4-13(14,15)16/h10,20H,3-9H2,1-2H3,(H,17,19)
InChIKeyWEORDXZOTJSNSF-UHFFFAOYSA-N
XLogP2.82
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The IUPAC name of 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide (CID 135177489) is 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide.
What is the SMILES notation for 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The canonical SMILES for 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide is CCC1(C(=O)NCCC(F)(F)F)CCN(C(C)S)CC1.
What is the InChIKey of 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The InChIKey is WEORDXZOTJSNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2OS/c1-3-12(5-8-18(9-6-12)10(2)20)11(19)17-7-4-13(14,15)16/h10,20H,3-9H2,1-2H3,(H,17,19).
What are the key properties of 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1-sulfanylethyl)-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide is sourced from PubChem (CID 135177489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).