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

C26H31F3N2O2S — CID 56656028

IUPACN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2)C1CCC1
InChIInChI=1S/C26H31F3N2O2S/c27-26(28,29)22-5-1-4-18(12-22)13-25-21(17-31-10-3-11-31)15-20-9-8-19(14-24(20)25)16-30-34(32,33)23-6-2-7-23/h1,4-5,8-9,12,14,21,23,25,30H,2-3,6-7,10-11,13,15-17H2
InChIKeyLJDSICCLYXTSDN-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.88
Rot. Bonds8

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

N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (PubChem CID 56656028) has the molecular formula C26H31F3N2O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
PubChem CID56656028
Molecular FormulaC26H31F3N2O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2)C1CCC1
InChIInChI=1S/C26H31F3N2O2S/c27-26(28,29)22-5-1-4-18(12-22)13-25-21(17-31-10-3-11-31)15-20-9-8-19(14-24(20)25)16-30-34(32,33)23-6-2-7-23/h1,4-5,8-9,12,14,21,23,25,30H,2-3,6-7,10-11,13,15-17H2
InChIKeyLJDSICCLYXTSDN-UHFFFAOYSA-N
XLogP4.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.88
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-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide (CID 56656028) is N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is O=S(=O)(NCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2)C1CCC1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
The InChIKey is LJDSICCLYXTSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2S/c27-26(28,29)22-5-1-4-18(12-22)13-25-21(17-31-10-3-11-31)15-20-9-8-19(14-24(20)25)16-30-34(32,33)23-6-2-7-23/h1,4-5,8-9,12,14,21,23,25,30H,2-3,6-7,10-11,13,15-17H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide is sourced from PubChem (CID 56656028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).