N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide

C20H25F3N4O2S — CID 54581213

IUPACN-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C20H25F3N4O2S/c1-27-16(14-5-3-4-6-15(14)20(21,22)23)25-26-17(27)19-10-7-18(8-11-19,9-12-19)13-24-30(2,28)29/h3-6,24H,7-13H2,1-2H3
InChIKeyDFILCFKLBRQIOI-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.64
Rot. Bonds5

About N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide

N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide (PubChem CID 54581213) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
PubChem CID54581213
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC NameN-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C20H25F3N4O2S/c1-27-16(14-5-3-4-6-15(14)20(21,22)23)25-26-17(27)19-10-7-18(8-11-19,9-12-19)13-24-30(2,28)29/h3-6,24H,7-13H2,1-2H3
InChIKeyDFILCFKLBRQIOI-UHFFFAOYSA-N
XLogP3.64
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide (CID 54581213) is N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CNS(C)(=O)=O)(CC1)CC2.
What is the InChIKey of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
The InChIKey is DFILCFKLBRQIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-27-16(14-5-3-4-6-15(14)20(21,22)23)25-26-17(27)19-10-7-18(8-11-19,9-12-19)13-24-30(2,28)29/h3-6,24H,7-13H2,1-2H3.
What are the key properties of N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide?
N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide has a molecular weight of 442.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]methanesulfonamide is sourced from PubChem (CID 54581213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).