N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide

C25H24F6N2O3S — CID 169304401

IUPACN-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
SMILESCC(C)C(=O)n1cc(C(NS(=O)(=O)C2CCC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C25H24F6N2O3S/c1-14(2)23(34)33-13-19(22(25(29,30)31)32-37(35,36)16-6-5-7-16)18-11-10-15(12-21(18)33)17-8-3-4-9-20(17)24(26,27)28/h3-4,8-14,16,22,32H,5-7H2,1-2H3
InChIKeyLFRXVWVWWFACRE-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.70
Rot. Bonds6

About N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide

N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide (PubChem CID 169304401) has the molecular formula C25H24F6N2O3S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
PubChem CID169304401
Molecular FormulaC25H24F6N2O3S
Molecular Weight546.53 g/mol
Exact Mass546.14
IUPAC NameN-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
SMILESCC(C)C(=O)n1cc(C(NS(=O)(=O)C2CCC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
InChIInChI=1S/C25H24F6N2O3S/c1-14(2)23(34)33-13-19(22(25(29,30)31)32-37(35,36)16-6-5-7-16)18-11-10-15(12-21(18)33)17-8-3-4-9-20(17)24(26,27)28/h3-4,8-14,16,22,32H,5-7H2,1-2H3
InChIKeyLFRXVWVWWFACRE-UHFFFAOYSA-N
XLogP6.70
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
CID 170345381
N-[(1S)-2,2,2-trifluoro-1-[1-[(1-methylcyclopropyl)methyl]-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
CID 166911190
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide
CID 166911551
N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911263
N-[(1R)-1-[1-(2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclopropanesulfonamide
CID 170345118
N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
CID 169304440
N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
CID 166911034
N-[(1S)-1-[6-(2-chlorophenyl)-1-(2-methylpropyl)indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 163569055
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
CID 166911156
N-[(1S)-2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutanesulfonamide
CID 172819171
N-[1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
CID 169304900
2-[3-[(1S)-1-(cyclopropylsulfonylamino)-2,2,2-trifluoroethyl]-1-(2,2-dimethylpropyl)indol-6-yl]-N,N-dimethylbenzamide
CID 169304925

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide (CID 169304401) is N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide is CC(C)C(=O)n1cc(C(NS(=O)(=O)C2CCC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21.
What is the InChIKey of N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
The InChIKey is LFRXVWVWWFACRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N2O3S/c1-14(2)23(34)33-13-19(22(25(29,30)31)32-37(35,36)16-6-5-7-16)18-11-10-15(12-21(18)33)17-8-3-4-9-20(17)24(26,27)28/h3-4,8-14,16,22,32H,5-7H2,1-2H3.
What are the key properties of N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide?
N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 546.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trifluoro-1-[1-(2-methylpropanoyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 169304401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).