1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine

C25H27F4N2O2S- — CID 90401852

IUPAC1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
SMILESO=S([O-])NC1(Cc2cc3c(cc2F)CC(N2CCC2)C3Cc2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C25H28F4N2O2S/c26-22-13-17-14-23(31-8-3-9-31)21(11-16-4-1-5-19(10-16)25(27,28)29)20(17)12-18(22)15-24(6-2-7-24)30-34(32)33/h1,4-5,10,12-13,21,23,30H,2-3,6-9,11,14-15H2,(H,32,33)/p-1
InChIKeyGNXLTPWLLNYZGP-UHFFFAOYSA-M
MW495.56 g/mol
LogP4.65
Rot. Bonds7

About 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine

1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine (PubChem CID 90401852) has the molecular formula C25H27F4N2O2S- and a molecular weight of 495.56 g/mol. Its IUPAC name is 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine.

Molecular Properties

Compound Name1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
PubChem CID90401852
Molecular FormulaC25H27F4N2O2S-
Molecular Weight495.56 g/mol
Exact Mass495.17
IUPAC Name1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
SMILESO=S([O-])NC1(Cc2cc3c(cc2F)CC(N2CCC2)C3Cc2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C25H28F4N2O2S/c26-22-13-17-14-23(31-8-3-9-31)21(11-16-4-1-5-19(10-16)25(27,28)29)20(17)12-18(22)15-24(6-2-7-24)30-34(32)33/h1,4-5,10,12-13,21,23,30H,2-3,6-9,11,14-15H2,(H,32,33)/p-1
InChIKeyGNXLTPWLLNYZGP-UHFFFAOYSA-M
XLogP4.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine with MolForge

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

Launch Full Analysis

Related Compounds

1-[5-fluoro-1-[(3-fluorophenyl)methyl]-6-[[1-(sulfinoamino)cyclobutyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
CID 90401791
1-[1-benzyl-5-fluoro-6-[2-[1-(sulfinatoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-inden-2-yl]azetidine
CID 90401916
4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole
CID 56837035
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744560
2-[[2-(azetidin-1-yl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethanamine
CID 90430087
4-[3-[3-[2-(azetidin-1-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]prop-2-enylsulfonyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174685758
3-[2-(azetidin-1-yl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-(cyclopropylmethylsulfonyl)azetidine
CID 66741423
N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 133266900
N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 56655490
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylimidazole-4-sulfonamide
CID 56656029
1-cyclopropyl-N-[2-[[6-fluoro-2-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 147277558
1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene
CID 90401899

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
The IUPAC name of 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine (CID 90401852) is 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine.
What is the SMILES notation for 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
The canonical SMILES for 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine is O=S([O-])NC1(Cc2cc3c(cc2F)CC(N2CCC2)C3Cc2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
The InChIKey is GNXLTPWLLNYZGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28F4N2O2S/c26-22-13-17-14-23(31-8-3-9-31)21(11-16-4-1-5-19(10-16)25(27,28)29)20(17)12-18(22)15-24(6-2-7-24)30-34(32)33/h1,4-5,10,12-13,21,23,30H,2-3,6-9,11,14-15H2,(H,32,33)/p-1.
What are the key properties of 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine?
1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine has a molecular weight of 495.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine is sourced from PubChem (CID 90401852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).