6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane

C26H31F5N4OS — CID 168956748

IUPAC6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane
SMILESCC(F)F.CN(C)S(=O)NCc1cn(CC(C)(C)C)c2cc(-c3c(C#N)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C24H27F3N4OS.C2H4F2/c1-23(2,3)15-31-14-18(13-29-33(32)30(4)5)19-10-9-16(11-21(19)31)22-17(12-28)7-6-8-20(22)24(25,26)27;1-2(3)4/h6-11,14,29H,13,15H2,1-5H3;2H,1H3
InChIKeyHKNFIBJIFXPNPV-UHFFFAOYSA-N
MW542.62 g/mol
LogP6.75
Rot. Bonds6

About 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane

6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane (PubChem CID 168956748) has the molecular formula C26H31F5N4OS and a molecular weight of 542.62 g/mol. Its IUPAC name is 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane.

Molecular Properties

Compound Name6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane
PubChem CID168956748
Molecular FormulaC26H31F5N4OS
Molecular Weight542.62 g/mol
Exact Mass542.21
IUPAC Name6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane
SMILESCC(F)F.CN(C)S(=O)NCc1cn(CC(C)(C)C)c2cc(-c3c(C#N)cccc3C(F)(F)F)ccc12
InChIInChI=1S/C24H27F3N4OS.C2H4F2/c1-23(2,3)15-31-14-18(13-29-33(32)30(4)5)19-10-9-16(11-21(19)31)22-17(12-28)7-6-8-20(22)24(25,26)27;1-2(3)4/h6-11,14,29H,13,15H2,1-5H3;2H,1H3
InChIKeyHKNFIBJIFXPNPV-UHFFFAOYSA-N
XLogP6.75
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)indol-3-yl]methyl]cyclopropanesulfonamide
CID 170364055
(4S)-4-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-5,5,5-trifluoro-2-methylpentane-2-sulfinamide
CID 169304725
[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]methanamine
CID 168956772
(S)-N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]-2-methylpropane-2-sulfinamide
CID 166911102
2-(3,5-difluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915379
2-(3-chloro-4-fluorophenyl)-3-(trifluoromethyl)benzonitrile
CID 172915375
N-[[6-[2-cyano-4-(trifluoromethyl)-3-pyridinyl]-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]methyl]cyclopropanesulfonamide;N-[[6-[3-(difluoromethyl)-2-pyridinyl]-1-(2,2-dimethylbutyl)indol-3-yl]methyl]cyclopropanesulfonamide
CID 168956874
N-[(1S)-1-[6-(2-cyanophenyl)-1-(2,2-dimethylpropyl)indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911205
(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethanamine
CID 169304404
N-[[1-(2,2-dimethylpropyl)-5-fluoro-6-[3-(trifluoromethyl)-2-pyridinyl]indol-3-yl]methyl]cyclopropanesulfinamide
CID 168956591
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
3,5-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381509

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane?
The IUPAC name of 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane (CID 168956748) is 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane.
What is the SMILES notation for 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane?
The canonical SMILES for 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane is CC(F)F.CN(C)S(=O)NCc1cn(CC(C)(C)C)c2cc(-c3c(C#N)cccc3C(F)(F)F)ccc12.
What is the InChIKey of 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane?
The InChIKey is HKNFIBJIFXPNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4OS.C2H4F2/c1-23(2,3)15-31-14-18(13-29-33(32)30(4)5)19-10-9-16(11-21(19)31)22-17(12-28)7-6-8-20(22)24(25,26)27;1-2(3)4/h6-11,14,29H,13,15H2,1-5H3;2H,1H3.
What are the key properties of 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane?
6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane has a molecular weight of 542.62 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyano-6-(trifluoromethyl)phenyl]-1-(2,2-dimethylpropyl)-3-[(dimethylsulfinamoylamino)methyl]indole;1,1-difluoroethane is sourced from PubChem (CID 168956748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).