N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide

C27H32F4N2O2S — CID 56656104

About N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide

N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide (PubChem CID 56656104) has the molecular formula C27H32F4N2O2S and a molecular weight of 524.62 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
• PubChem CID: 56656104
• Molecular Formula: C27H32F4N2O2S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
• SMILES: O=S(=O)(NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1
• InChI: InChI=1S/C27H32F4N2O2S/c28-26-16-20-14-21(17-33-10-3-11-33)24(13-18-4-1-5-22(12-18)27(29,30)31)25(20)15-19(26)8-9-32-36(34,35)23-6-2-7-23/h1,4-5,12,15-16,21,23-24,32H,2-3,6-11,13-14,17H2
• InChIKey: QSUCCZCHOHPENO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?

The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide (CID 56656104) is N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide.

What is the SMILES notation for N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?

The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1.

What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?

The InChIKey is QSUCCZCHOHPENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N2O2S/c28-26-16-20-14-21(17-33-10-3-11-33)24(13-18-4-1-5-22(12-18)27(29,30)31)25(20)15-19(26)8-9-32-36(34,35)23-6-2-7-23/h1,4-5,12,15-16,21,23-24,32H,2-3,6-11,13-14,17H2.

What are the key properties of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide?

N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide has a molecular weight of 524.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).