N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide

C25H25F7N2O2S — CID 166911156

IUPACN-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2ccc(-c3ccc(F)cc3C(F)(F)F)cc21
InChIInChI=1S/C25H25F7N2O2S/c1-23(2,3)13-34-12-19(22(25(30,31)32)33-37(35,36)16-6-7-16)18-8-4-14(10-21(18)34)17-9-5-15(26)11-20(17)24(27,28)29/h4-5,8-12,16,22,33H,6-7,13H2,1-3H3/t22-/m0/s1
InChIKeyNNAUGXGWRTXQSI-QFIPXVFZSA-N
MW550.54 g/mol
LogP7.20
Rot. Bonds6

About N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide

N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (PubChem CID 166911156) has the molecular formula C25H25F7N2O2S and a molecular weight of 550.54 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
PubChem CID166911156
Molecular FormulaC25H25F7N2O2S
Molecular Weight550.54 g/mol
Exact Mass550.15
IUPAC NameN-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
SMILESCC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2ccc(-c3ccc(F)cc3C(F)(F)F)cc21
InChIInChI=1S/C25H25F7N2O2S/c1-23(2,3)13-34-12-19(22(25(30,31)32)33-37(35,36)16-6-7-16)18-8-4-14(10-21(18)34)17-9-5-15(26)11-20(17)24(27,28)29/h4-5,8-12,16,22,33H,6-7,13H2,1-3H3/t22-/m0/s1
InChIKeyNNAUGXGWRTXQSI-QFIPXVFZSA-N
XLogP7.20
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The IUPAC name of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (CID 166911156) is N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is CC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2ccc(-c3ccc(F)cc3C(F)(F)F)cc21.
What is the InChIKey of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
The InChIKey is NNAUGXGWRTXQSI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F7N2O2S/c1-23(2,3)13-34-12-19(22(25(30,31)32)33-37(35,36)16-6-7-16)18-8-4-14(10-21(18)34)17-9-5-15(26)11-20(17)24(27,28)29/h4-5,8-12,16,22,33H,6-7,13H2,1-3H3/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide?
N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide has a molecular weight of 550.54 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[4-fluoro-2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is sourced from PubChem (CID 166911156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).