N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide

C26H29F5N2O2S — CID 169304440

About N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide

N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide (PubChem CID 169304440) has the molecular formula C26H29F5N2O2S and a molecular weight of 529.59 g/mol. Its IUPAC name is N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
• PubChem CID: 169304440
• Molecular Formula: C26H29F5N2O2S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide
• SMILES: [2H][C@](NS(=O)(=O)C1CCC1)(c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)ccc12)C(F)F
• InChI: InChI=1S/C26H29F5N2O2S/c1-25(2,3)15-33-14-20(23(24(27)28)32-36(34,35)17-7-6-8-17)19-12-11-16(13-22(19)33)18-9-4-5-10-21(18)26(29,30)31/h4-5,9-14,17,23-24,32H,6-8,15H2,1-3H3/t23-/m0/s1/i23D
• InChIKey: JMBLAGPOUTZYNQ-NXYQXXSJSA-N
• XLogP: 7.15
• 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	529.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide (CID 169304440) is N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide.

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

The canonical SMILES for N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide is [2H][C@](NS(=O)(=O)C1CCC1)(c1cn(CC(C)(C)C)c2cc(-c3ccccc3C(F)(F)F)ccc12)C(F)F.

What is the InChIKey of N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide?

The InChIKey is JMBLAGPOUTZYNQ-NXYQXXSJSA-N. The full InChI is InChI=1S/C26H29F5N2O2S/c1-25(2,3)15-33-14-20(23(24(27)28)32-36(34,35)17-7-6-8-17)19-12-11-16(13-22(19)33)18-9-4-5-10-21(18)26(29,30)31/h4-5,9-14,17,23-24,32H,6-8,15H2,1-3H3/t23-/m0/s1/i23D.

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

N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide has a molecular weight of 529.59 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-deuterio-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2-difluoroethyl]cyclobutanesulfonamide is sourced from PubChem (CID 169304440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).