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

C25H28F4N2O2S — CID 66740723

IUPACN-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C25H28F4N2O2S/c26-23-13-17-14-24(31-8-3-9-31)22(11-16-4-1-5-19(10-16)25(27,28)29)21(17)12-18(23)15-30-34(32,33)20-6-2-7-20/h1,4-5,10,12-13,20,22,24,30H,2-3,6-9,11,14-15H2
InChIKeyRGYKMMFWZHPVSS-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.77
Rot. Bonds7

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

N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (PubChem CID 66740723) has the molecular formula C25H28F4N2O2S and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
PubChem CID66740723
Molecular FormulaC25H28F4N2O2S
Molecular Weight496.57 g/mol
Exact Mass496.18
IUPAC NameN-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C25H28F4N2O2S/c26-23-13-17-14-24(31-8-3-9-31)22(11-16-4-1-5-19(10-16)25(27,28)29)21(17)12-18(23)15-30-34(32,33)20-6-2-7-20/h1,4-5,10,12-13,20,22,24,30H,2-3,6-9,11,14-15H2
InChIKeyRGYKMMFWZHPVSS-UHFFFAOYSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (CID 66740723) is N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is O=S(=O)(NCc1cc2c(cc1F)CC(N1CCC1)C2Cc1cccc(C(F)(F)F)c1)C1CCC1.
What is the InChIKey of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The InChIKey is RGYKMMFWZHPVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O2S/c26-23-13-17-14-24(31-8-3-9-31)22(11-16-4-1-5-19(10-16)25(27,28)29)21(17)12-18(23)15-30-34(32,33)20-6-2-7-20/h1,4-5,10,12-13,20,22,24,30H,2-3,6-9,11,14-15H2.
What are the key properties of N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide has a molecular weight of 496.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is sourced from PubChem (CID 66740723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).