N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide

C25H26F6N2O2S — CID 169304895

About N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide

N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide (PubChem CID 169304895) has the molecular formula C25H26F6N2O2S and a molecular weight of 532.55 g/mol. Its IUPAC name is N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
• PubChem CID: 169304895
• Molecular Formula: C25H26F6N2O2S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide
• SMILES: CC(C)(C)Cn1cc(C(NS(=O)(=O)C2CC2)C(F)F)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C25H26F6N2O2S/c1-24(2,3)13-33-12-18(22(23(27)28)32-36(34,35)14-8-9-14)17-10-20(26)16(11-21(17)33)15-6-4-5-7-19(15)25(29,30)31/h4-7,10-12,14,22-23,32H,8-9,13H2,1-3H3
• InChIKey: HEXNCUPCGIYUOE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?

The IUPAC name of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide (CID 169304895) is N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?

The canonical SMILES for N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide is CC(C)(C)Cn1cc(C(NS(=O)(=O)C2CC2)C(F)F)c2cc(F)c(-c3ccccc3C(F)(F)F)cc21.

What is the InChIKey of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?

The InChIKey is HEXNCUPCGIYUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O2S/c1-24(2,3)13-33-12-18(22(23(27)28)32-36(34,35)14-8-9-14)17-10-20(26)16(11-21(17)33)15-6-4-5-7-19(15)25(29,30)31/h4-7,10-12,14,22-23,32H,8-9,13H2,1-3H3.

What are the key properties of N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide?

N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide has a molecular weight of 532.55 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclopropanesulfonamide is sourced from PubChem (CID 169304895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).