N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide

C27H27F7N2O2S — CID 166911034

About N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide

N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide (PubChem CID 166911034) has the molecular formula C27H27F7N2O2S and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
• PubChem CID: 166911034
• Molecular Formula: C27H27F7N2O2S
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.17
• IUPAC Name: N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide
• SMILES: O=S(=O)(N[C@@H](c1cn(CC2CCCC2)c2cc(-c3ccccc3C(F)(F)F)c(F)cc12)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C27H27F7N2O2S/c28-23-12-20-21(25(27(32,33)34)35-39(37,38)17-8-5-9-17)15-36(14-16-6-1-2-7-16)24(20)13-19(23)18-10-3-4-11-22(18)26(29,30)31/h3-4,10-13,15-17,25,35H,1-2,5-9,14H2/t25-/m0/s1
• InChIKey: WYJSKVRXRNLHRS-VWLOTQADSA-N
• XLogP: 7.73
• TPSA: 51.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide (CID 166911034) is N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide.

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

The canonical SMILES for N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide is O=S(=O)(N[C@@H](c1cn(CC2CCCC2)c2cc(-c3ccccc3C(F)(F)F)c(F)cc12)C(F)(F)F)C1CCC1.

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

The InChIKey is WYJSKVRXRNLHRS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27F7N2O2S/c28-23-12-20-21(25(27(32,33)34)35-39(37,38)17-8-5-9-17)15-36(14-16-6-1-2-7-16)24(20)13-19(23)18-10-3-4-11-22(18)26(29,30)31/h3-4,10-13,15-17,25,35H,1-2,5-9,14H2/t25-/m0/s1.

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

N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide has a molecular weight of 576.58 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-(cyclopentylmethyl)-5-fluoro-6-[2-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethyl]cyclobutanesulfonamide is sourced from PubChem (CID 166911034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).