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

C25H30F4N2O3S — CID 66744615

IUPACN-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H30F4N2O3S/c1-30-15-18-12-17-13-23(26)24(34-9-8-31-35(32,33)20-6-3-7-20)14-22(17)21(18)11-16-4-2-5-19(10-16)25(27,28)29/h2,4-5,10,13-14,18,20-21,30-31H,3,6-9,11-12,15H2,1H3
InChIKeyUFYNMOXWJOZBEL-UHFFFAOYSA-N
MW514.59 g/mol
LogP4.41
Rot. Bonds10

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

N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (PubChem CID 66744615) has the molecular formula C25H30F4N2O3S and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
PubChem CID66744615
Molecular FormulaC25H30F4N2O3S
Molecular Weight514.59 g/mol
Exact Mass514.19
IUPAC NameN-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide
SMILESCNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H30F4N2O3S/c1-30-15-18-12-17-13-23(26)24(34-9-8-31-35(32,33)20-6-3-7-20)14-22(17)21(18)11-16-4-2-5-19(10-16)25(27,28)29/h2,4-5,10,13-14,18,20-21,30-31H,3,6-9,11-12,15H2,1H3
InChIKeyUFYNMOXWJOZBEL-UHFFFAOYSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The IUPAC name of N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide (CID 66744615) is N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The canonical SMILES for N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is CNCC1Cc2cc(F)c(OCCNS(=O)(=O)C3CCC3)cc2C1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
The InChIKey is UFYNMOXWJOZBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N2O3S/c1-30-15-18-12-17-13-23(26)24(34-9-8-31-35(32,33)20-6-3-7-20)14-22(17)21(18)11-16-4-2-5-19(10-16)25(27,28)29/h2,4-5,10,13-14,18,20-21,30-31H,3,6-9,11-12,15H2,1H3.
What are the key properties of N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide?
N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide has a molecular weight of 514.59 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]cyclobutanesulfonamide is sourced from PubChem (CID 66744615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).