1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

C17H29F3N2OS — CID 163294713

IUPAC1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCC(C)(C)SN1CCC(C(=O)NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H29F3N2OS/c1-16(2,3)24-22-10-8-12(9-11-22)15(23)21-14-6-4-13(5-7-14)17(18,19)20/h12-14H,4-11H2,1-3H3,(H,21,23)
InChIKeyVSKNIYQWPRWKJK-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.38
Rot. Bonds3

About 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide

1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (PubChem CID 163294713) has the molecular formula C17H29F3N2OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
PubChem CID163294713
Molecular FormulaC17H29F3N2OS
Molecular Weight366.49 g/mol
Exact Mass366.20
IUPAC Name1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide
SMILESCC(C)(C)SN1CCC(C(=O)NC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C17H29F3N2OS/c1-16(2,3)24-22-10-8-12(9-11-22)15(23)21-14-6-4-13(5-7-14)17(18,19)20/h12-14H,4-11H2,1-3H3,(H,21,23)
InChIKeyVSKNIYQWPRWKJK-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The IUPAC name of 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide (CID 163294713) is 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The canonical SMILES for 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is CC(C)(C)SN1CCC(C(=O)NC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
The InChIKey is VSKNIYQWPRWKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3N2OS/c1-16(2,3)24-22-10-8-12(9-11-22)15(23)21-14-6-4-13(5-7-14)17(18,19)20/h12-14H,4-11H2,1-3H3,(H,21,23).
What are the key properties of 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide?
1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-N-[4-(trifluoromethyl)cyclohexyl]piperidine-4-carboxamide is sourced from PubChem (CID 163294713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).