3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide

C9H15F3N2OS — CID 146322429

IUPAC3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide
SMILESCC1(NC(=O)CC(F)(F)F)CCN(S)CC1
InChIInChI=1S/C9H15F3N2OS/c1-8(2-4-14(16)5-3-8)13-7(15)6-9(10,11)12/h16H,2-6H2,1H3,(H,13,15)
InChIKeyQMOYBRPFBKOGRO-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.75
Rot. Bonds2

About 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide

3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide (PubChem CID 146322429) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide
PubChem CID146322429
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide
SMILESCC1(NC(=O)CC(F)(F)F)CCN(S)CC1
InChIInChI=1S/C9H15F3N2OS/c1-8(2-4-14(16)5-3-8)13-7(15)6-9(10,11)12/h16H,2-6H2,1H3,(H,13,15)
InChIKeyQMOYBRPFBKOGRO-UHFFFAOYSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.75
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 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide (CID 146322429) is 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide is CC1(NC(=O)CC(F)(F)F)CCN(S)CC1.
What is the InChIKey of 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide?
The InChIKey is QMOYBRPFBKOGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-8(2-4-14(16)5-3-8)13-7(15)6-9(10,11)12/h16H,2-6H2,1H3,(H,13,15).
What are the key properties of 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide?
3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide has a molecular weight of 256.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(4-methyl-1-sulfanylpiperidin-4-yl)propanamide is sourced from PubChem (CID 146322429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).