2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol

C25H32F3N2O3S+ — CID 91010066

IUPAC2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCC1C[N+](C)(CC2Cc3ccc(Cc4cc(CNCCO)cc(C(F)(F)F)c4)cc3C2)S1(=O)=O
InChIInChI=1S/C25H32F3N2O3S/c1-17-15-30(2,34(17,32)33)16-21-10-22-4-3-18(9-23(22)11-21)7-19-8-20(14-29-5-6-31)13-24(12-19)25(26,27)28/h3-4,8-9,12-13,17,21,29,31H,5-7,10-11,14-16H2,1-2H3/q+1
InChIKeyVKSBOWQBOHWEKP-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.27
Rot. Bonds8

About 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol

2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol (PubChem CID 91010066) has the molecular formula C25H32F3N2O3S+ and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
PubChem CID91010066
Molecular FormulaC25H32F3N2O3S+
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCC1C[N+](C)(CC2Cc3ccc(Cc4cc(CNCCO)cc(C(F)(F)F)c4)cc3C2)S1(=O)=O
InChIInChI=1S/C25H32F3N2O3S/c1-17-15-30(2,34(17,32)33)16-21-10-22-4-3-18(9-23(22)11-21)7-19-8-20(14-29-5-6-31)13-24(12-19)25(26,27)28/h3-4,8-9,12-13,17,21,29,31H,5-7,10-11,14-16H2,1-2H3/q+1
InChIKeyVKSBOWQBOHWEKP-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol (CID 91010066) is 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol is CC1C[N+](C)(CC2Cc3ccc(Cc4cc(CNCCO)cc(C(F)(F)F)c4)cc3C2)S1(=O)=O.
What is the InChIKey of 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The InChIKey is VKSBOWQBOHWEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N2O3S/c1-17-15-30(2,34(17,32)33)16-21-10-22-4-3-18(9-23(22)11-21)7-19-8-20(14-29-5-6-31)13-24(12-19)25(26,27)28/h3-4,8-9,12-13,17,21,29,31H,5-7,10-11,14-16H2,1-2H3/q+1.
What are the key properties of 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol has a molecular weight of 497.60 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol is sourced from PubChem (CID 91010066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).