N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide

C26H26F8N2O2S — CID 166911551

About N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide

N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide (PubChem CID 166911551) has the molecular formula C26H26F8N2O2S and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide
• PubChem CID: 166911551
• Molecular Formula: C26H26F8N2O2S
• Molecular Weight: 582.56 g/mol
• Exact Mass: 582.16
• IUPAC Name: N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide
• SMILES: CC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC(F)(F)C2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C26H26F8N2O2S/c1-23(2,3)14-36-13-19(22(26(32,33)34)35-39(37,38)16-11-24(27,28)12-16)18-9-8-15(10-21(18)36)17-6-4-5-7-20(17)25(29,30)31/h4-10,13,16,22,35H,11-12,14H2,1-3H3/t22-/m0/s1
• InChIKey: KZNOADIGIVZGIA-QFIPXVFZSA-N
• XLogP: 7.69
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.56
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide?

The IUPAC name of 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) is N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide.

What is the SMILES notation for N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide?

The canonical SMILES for N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide is CC(C)(C)Cn1cc([C@H](NS(=O)(=O)C2CC(F)(F)C2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21.

What is the InChIKey of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide?

The InChIKey is KZNOADIGIVZGIA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26F8N2O2S/c1-23(2,3)14-36-13-19(22(26(32,33)34)35-39(37,38)16-11-24(27,28)12-16)18-9-8-15(10-21(18)36)17-6-4-5-7-20(17)25(29,30)31/h4-10,13,16,22,35H,11-12,14H2,1-3H3/t22-/m0/s1.

What are the key properties of N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide?

N-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide has a molecular weight of 582.56 g/mol, XLogP of 7.69, 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-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]-3,3-difluorocyclobutane-1-sulfonamide is sourced from PubChem (CID 166911551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).