4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide

C15H27F3N2OS — CID 86818238

IUPAC4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide
SMILESCN1CCC(NC(=O)CCCSC(C)(C)C)(C(F)(F)F)CC1
InChIInChI=1S/C15H27F3N2OS/c1-13(2,3)22-11-5-6-12(21)19-14(15(16,17)18)7-9-20(4)10-8-14/h5-11H2,1-4H3,(H,19,21)
InChIKeyQZGIDVXYNYZCGJ-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.44
Rot. Bonds5

About 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide

4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide (PubChem CID 86818238) has the molecular formula C15H27F3N2OS and a molecular weight of 340.46 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide
PubChem CID86818238
Molecular FormulaC15H27F3N2OS
Molecular Weight340.46 g/mol
Exact Mass340.18
IUPAC Name4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide
SMILESCN1CCC(NC(=O)CCCSC(C)(C)C)(C(F)(F)F)CC1
InChIInChI=1S/C15H27F3N2OS/c1-13(2,3)22-11-5-6-12(21)19-14(15(16,17)18)7-9-20(4)10-8-14/h5-11H2,1-4H3,(H,19,21)
InChIKeyQZGIDVXYNYZCGJ-UHFFFAOYSA-N
XLogP3.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide?
The IUPAC name of 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide (CID 86818238) is 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide?
The canonical SMILES for 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide is CN1CCC(NC(=O)CCCSC(C)(C)C)(C(F)(F)F)CC1.
What is the InChIKey of 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide?
The InChIKey is QZGIDVXYNYZCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2OS/c1-13(2,3)22-11-5-6-12(21)19-14(15(16,17)18)7-9-20(4)10-8-14/h5-11H2,1-4H3,(H,19,21).
What are the key properties of 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide?
4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide has a molecular weight of 340.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-N-[1-methyl-4-(trifluoromethyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 86818238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).