N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide

C26H29F5N2O2S — CID 170345390

About N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide

N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide (PubChem CID 170345390) has the molecular formula C26H29F5N2O2S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
• PubChem CID: 170345390
• Molecular Formula: C26H29F5N2O2S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.19
• IUPAC Name: N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide
• SMILES: C[C@@H](NS(=O)(=O)C1CCC1)c1cn(CC(C)(C)C)c2cc(-c3c(F)cccc3C(F)(F)F)c(F)cc12
• InChI: InChI=1S/C26H29F5N2O2S/c1-15(32-36(34,35)16-7-5-8-16)19-13-33(14-25(2,3)4)23-12-18(22(28)11-17(19)23)24-20(26(29,30)31)9-6-10-21(24)27/h6,9-13,15-16,32H,5,7-8,14H2,1-4H3/t15-/m1/s1
• InChIKey: SYBIIPNRXPLSQC-OAHLLOKOSA-N
• XLogP: 7.18
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide (CID 170345390) is N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide.

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

The canonical SMILES for N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide is C[C@@H](NS(=O)(=O)C1CCC1)c1cn(CC(C)(C)C)c2cc(-c3c(F)cccc3C(F)(F)F)c(F)cc12.

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

The InChIKey is SYBIIPNRXPLSQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29F5N2O2S/c1-15(32-36(34,35)16-7-5-8-16)19-13-33(14-25(2,3)4)23-12-18(22(28)11-17(19)23)24-20(26(29,30)31)9-6-10-21(24)27/h6,9-13,15-16,32H,5,7-8,14H2,1-4H3/t15-/m1/s1.

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

N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 528.59 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-(2,2-dimethylpropyl)-5-fluoro-6-[2-fluoro-6-(trifluoromethyl)phenyl]indol-3-yl]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 170345390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).