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

C26H31F3N2O2S — CID 56656027

IUPACN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2
InChIInChI=1S/C26H31F3N2O2S/c27-26(28,29)23-4-1-3-19(11-23)12-25-22(16-31-9-2-10-31)14-21-8-7-20(13-24(21)25)15-30-34(32,33)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25,30H,2,5-6,9-10,12,14-17H2
InChIKeyRSRUCDIVBODZLC-UHFFFAOYSA-N
MW492.61 g/mol
LogP4.74
Rot. Bonds9

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

N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56656027) 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]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
PubChem CID56656027
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]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2
InChIInChI=1S/C26H31F3N2O2S/c27-26(28,29)23-4-1-3-19(11-23)12-25-22(16-31-9-2-10-31)14-21-8-7-20(13-24(21)25)15-30-34(32,33)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25,30H,2,5-6,9-10,12,14-17H2
InChIKeyRSRUCDIVBODZLC-UHFFFAOYSA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.74
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]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (CID 56656027) is N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCc1ccc2c(c1)C(Cc1cccc(C(F)(F)F)c1)C(CN1CCC1)C2.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is RSRUCDIVBODZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2S/c27-26(28,29)23-4-1-3-19(11-23)12-25-22(16-31-9-2-10-31)14-21-8-7-20(13-24(21)25)15-30-34(32,33)17-18-5-6-18/h1,3-4,7-8,11,13,18,22,25,30H,2,5-6,9-10,12,14-17H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 4.74, 9 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]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56656027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).