1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

C25H30F4N2O3S — CID 66744174

About 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide

1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (PubChem CID 66744174) has the molecular formula C25H30F4N2O3S and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
• PubChem CID: 66744174
• Molecular Formula: C25H30F4N2O3S
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
• SMILES: CNCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H30F4N2O3S/c1-30-14-19-11-18-12-23(26)24(34-8-7-31-35(32,33)15-16-5-6-16)13-22(18)21(19)10-17-3-2-4-20(9-17)25(27,28)29/h2-4,9,12-13,16,19,21,30-31H,5-8,10-11,14-15H2,1H3
• InChIKey: QFLNBDMPPVUHQK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
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 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?

The IUPAC name of 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide (CID 66744174) is 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide.

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

The canonical SMILES for 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is CNCC1Cc2cc(F)c(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide?

The InChIKey is QFLNBDMPPVUHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O3S/c1-30-14-19-11-18-12-23(26)24(34-8-7-31-35(32,33)15-16-5-6-16)13-22(18)21(19)10-17-3-2-4-20(9-17)25(27,28)29/h2-4,9,12-13,16,19,21,30-31H,5-8,10-11,14-15H2,1H3.

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

1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide has a molecular weight of 514.59 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide is sourced from PubChem (CID 66744174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).