4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C22H16F6N2O3S — CID 87628188

IUPAC4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H16F6N2O3S/c1-34(31,32)18-7-3-14(4-8-18)20-9-6-17(33-20)12-30(13-21(23,24)25)16-5-2-15(11-29)19(10-16)22(26,27)28/h2-10H,12-13H2,1H3
InChIKeyNWSYGXYVXKUUBR-UHFFFAOYSA-N
MW502.44 g/mol
LogP5.81
Rot. Bonds6

About 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87628188) has the molecular formula C22H16F6N2O3S and a molecular weight of 502.44 g/mol. Its IUPAC name is 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID87628188
Molecular FormulaC22H16F6N2O3S
Molecular Weight502.44 g/mol
Exact Mass502.08
IUPAC Name4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C22H16F6N2O3S/c1-34(31,32)18-7-3-14(4-8-18)20-9-6-17(33-20)12-30(13-21(23,24)25)16-5-2-15(11-29)19(10-16)22(26,27)28/h2-10H,12-13H2,1H3
InChIKeyNWSYGXYVXKUUBR-UHFFFAOYSA-N
XLogP5.81
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87628188) is 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is CS(=O)(=O)c1ccc(-c2ccc(CN(CC(F)(F)F)c3ccc(C#N)c(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NWSYGXYVXKUUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2O3S/c1-34(31,32)18-7-3-14(4-8-18)20-9-6-17(33-20)12-30(13-21(23,24)25)16-5-2-15(11-29)19(10-16)22(26,27)28/h2-10H,12-13H2,1H3.
What are the key properties of 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 502.44 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methylsulfonylphenyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87628188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).