N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C21H27F3N2O3S — CID 16545869

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N2O3S/c22-21(23,24)18-8-4-5-9-19(18)30(28,29)26-14-11-17(12-15-26)20(27)25-13-10-16-6-2-1-3-7-16/h4-6,8-9,17H,1-3,7,10-15H2,(H,25,27)
InChIKeyUXESWMNYZXTLDT-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.11
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 16545869) has the molecular formula C21H27F3N2O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID16545869
Molecular FormulaC21H27F3N2O3S
Molecular Weight444.52 g/mol
Exact Mass444.17
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H27F3N2O3S/c22-21(23,24)18-8-4-5-9-19(18)30(28,29)26-14-11-17(12-15-26)20(27)25-13-10-16-6-2-1-3-7-16/h4-6,8-9,17H,1-3,7,10-15H2,(H,25,27)
InChIKeyUXESWMNYZXTLDT-UHFFFAOYSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 16545869) is N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is UXESWMNYZXTLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3S/c22-21(23,24)18-8-4-5-9-19(18)30(28,29)26-14-11-17(12-15-26)20(27)25-13-10-16-6-2-1-3-7-16/h4-6,8-9,17H,1-3,7,10-15H2,(H,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16545869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).