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

C27H32F4N2O3S — CID 56656101

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

N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 56656101) has the molecular formula C27H32F4N2O3S and a molecular weight of 540.62 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]oxy]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]oxy]ethyl]cyclobutanesulfonamide
• PubChem CID: 56656101
• Molecular Formula: C27H32F4N2O3S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
• SMILES: O=S(=O)(NCCOc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1
• InChI: InChI=1S/C27H32F4N2O3S/c28-25-15-19-14-20(17-33-9-3-10-33)23(13-18-4-1-5-21(12-18)27(29,30)31)24(19)16-26(25)36-11-8-32-37(34,35)22-6-2-7-22/h1,4-5,12,15-16,20,22-23,32H,2-3,6-11,13-14,17H2
• InChIKey: IJCVCJTVYXZQFB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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]oxy]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]oxy]ethyl]cyclobutanesulfonamide (CID 56656101) is N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]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]oxy]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]oxy]ethyl]cyclobutanesulfonamide is O=S(=O)(NCCOc1cc2c(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]oxy]ethyl]cyclobutanesulfonamide?

The InChIKey is IJCVCJTVYXZQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N2O3S/c28-25-15-19-14-20(17-33-9-3-10-33)23(13-18-4-1-5-21(12-18)27(29,30)31)24(19)16-26(25)36-11-8-32-37(34,35)22-6-2-7-22/h1,4-5,12,15-16,20,22-23,32H,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]oxy]ethyl]cyclobutanesulfonamide?

N-[2-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 540.62 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).