(3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide

C11H19F3N2OS — CID 99813033

IUPAC(3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C11H19F3N2OS/c1-8-5-9(2)7-16(6-8)10(17)15-3-4-18-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,17)/t8-,9-/m0/s1
InChIKeyIIRZBFRTKQYSGH-IUCAKERBSA-N
MW284.35 g/mol
LogP2.93
Rot. Bonds3

About (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide

(3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide (PubChem CID 99813033) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
PubChem CID99813033
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name(3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C11H19F3N2OS/c1-8-5-9(2)7-16(6-8)10(17)15-3-4-18-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,17)/t8-,9-/m0/s1
InChIKeyIIRZBFRTKQYSGH-IUCAKERBSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide (CID 99813033) is (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide is C[C@H]1C[C@H](C)CN(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
The InChIKey is IIRZBFRTKQYSGH-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-8-5-9(2)7-16(6-8)10(17)15-3-4-18-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,17)/t8-,9-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
(3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide has a molecular weight of 284.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 99813033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).