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

C27H33F3N2O3S — CID 56655951

IUPACN-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2
InChIInChI=1S/C27H33F3N2O3S/c28-27(29,30)23-4-1-3-20(13-23)14-25-22(17-32-10-2-11-32)15-21-7-8-24(16-26(21)25)35-12-9-31-36(33,34)18-19-5-6-19/h1,3-4,7-8,13,16,19,22,25,31H,2,5-6,9-12,14-15,17-18H2
InChIKeyXCDWZBVMVKHWDA-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.62
Rot. Bonds11

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

N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56655951) has the molecular formula C27H33F3N2O3S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID56655951
Molecular FormulaC27H33F3N2O3S
Molecular Weight522.63 g/mol
Exact Mass522.22
IUPAC NameN-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2
InChIInChI=1S/C27H33F3N2O3S/c28-27(29,30)23-4-1-3-20(13-23)14-25-22(17-32-10-2-11-32)15-21-7-8-24(16-26(21)25)35-12-9-31-36(33,34)18-19-5-6-19/h1,3-4,7-8,13,16,19,22,25,31H,2,5-6,9-12,14-15,17-18H2
InChIKeyXCDWZBVMVKHWDA-UHFFFAOYSA-N
XLogP4.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 56655951) is N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2.
What is the InChIKey of N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is XCDWZBVMVKHWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3S/c28-27(29,30)23-4-1-3-20(13-23)14-25-22(17-32-10-2-11-32)15-21-7-8-24(16-26(21)25)35-12-9-31-36(33,34)18-19-5-6-19/h1,3-4,7-8,13,16,19,22,25,31H,2,5-6,9-12,14-15,17-18H2.
What are the key properties of N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 522.63 g/mol, XLogP of 4.62, 11 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)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56655951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).