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

C26H25F6N3O2S — CID 166911263

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

N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (PubChem CID 166911263) has the molecular formula C26H25F6N3O2S and a molecular weight of 557.56 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
• PubChem CID: 166911263
• Molecular Formula: C26H25F6N3O2S
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide
• SMILES: CC(C)(CC#N)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21
• InChI: InChI=1S/C26H25F6N3O2S/c1-24(2,11-12-33)15-35-14-20(23(26(30,31)32)34-38(36,37)17-8-9-17)19-10-7-16(13-22(19)35)18-5-3-4-6-21(18)25(27,28)29/h3-7,10,13-14,17,23,34H,8-9,11,15H2,1-2H3/t23-/m0/s1
• InChIKey: JLJWYYRLBGBAMZ-QHCPKHFHSA-N
• XLogP: 6.95
• TPSA: 74.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide (CID 166911263) is N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide.

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

The canonical SMILES for N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is CC(C)(CC#N)Cn1cc([C@H](NS(=O)(=O)C2CC2)C(F)(F)F)c2ccc(-c3ccccc3C(F)(F)F)cc21.

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

The InChIKey is JLJWYYRLBGBAMZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F6N3O2S/c1-24(2,11-12-33)15-35-14-20(23(26(30,31)32)34-38(36,37)17-8-9-17)19-10-7-16(13-22(19)35)18-5-3-4-6-21(18)25(27,28)29/h3-7,10,13-14,17,23,34H,8-9,11,15H2,1-2H3/t23-/m0/s1.

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

N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide has a molecular weight of 557.56 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-(3-cyano-2,2-dimethylpropyl)-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclopropanesulfonamide is sourced from PubChem (CID 166911263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).