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

C26H28F6N2O2S — CID 169304554

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

1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide (PubChem CID 169304554) has the molecular formula C26H28F6N2O2S and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
• PubChem CID: 169304554
• Molecular Formula: C26H28F6N2O2S
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.18
• IUPAC Name: 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide
• SMILES: CC(C)(C)Cn1cc([C@@H](C(F)(F)F)C2(S(N)(=O)=O)CCC2)c2ccc(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C26H28F6N2O2S/c1-23(2,3)15-34-14-19(22(26(30,31)32)24(11-6-12-24)37(33,35)36)18-10-9-16(13-21(18)34)17-7-4-5-8-20(17)25(27,28)29/h4-5,7-10,13-14,22H,6,11-12,15H2,1-3H3,(H2,33,35,36)/t22-/m1/s1
• InChIKey: HAWVWVIZVKEFIW-JOCHJYFZSA-N
• XLogP: 7.23
• TPSA: 65.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide (CID 169304554) is 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide.

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

The canonical SMILES for 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide is CC(C)(C)Cn1cc([C@@H](C(F)(F)F)C2(S(N)(=O)=O)CCC2)c2ccc(-c3ccccc3C(F)(F)F)cc21.

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

The InChIKey is HAWVWVIZVKEFIW-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28F6N2O2S/c1-23(2,3)15-34-14-19(22(26(30,31)32)24(11-6-12-24)37(33,35)36)18-10-9-16(13-21(18)34)17-7-4-5-8-20(17)25(27,28)29/h4-5,7-10,13-14,22H,6,11-12,15H2,1-3H3,(H2,33,35,36)/t22-/m1/s1.

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

1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide has a molecular weight of 546.58 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[1-(2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 169304554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).