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

C26H30F4N2O2S — CID 66744560

IUPACN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H30F4N2O2S/c27-25-13-19-11-21(15-32-7-2-8-32)23(10-18-3-1-4-22(9-18)26(28,29)30)24(19)12-20(25)14-31-35(33,34)16-17-5-6-17/h1,3-4,9,12-13,17,21,23,31H,2,5-8,10-11,14-16H2
InChIKeyJQMSLGSFHOESDB-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.88
Rot. Bonds9

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

N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (PubChem CID 66744560) has the molecular formula C26H30F4N2O2S and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
PubChem CID66744560
Molecular FormulaC26H30F4N2O2S
Molecular Weight510.60 g/mol
Exact Mass510.20
IUPAC NameN-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H30F4N2O2S/c27-25-13-19-11-21(15-32-7-2-8-32)23(10-18-3-1-4-22(9-18)26(28,29)30)24(19)12-20(25)14-31-35(33,34)16-17-5-6-17/h1,3-4,9,12-13,17,21,23,31H,2,5-8,10-11,14-16H2
InChIKeyJQMSLGSFHOESDB-UHFFFAOYSA-N
XLogP4.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
2-pyrrolidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]ethanesulfonamide
CID 122150328
1-[5-fluoro-6-[[1-(sulfinatoamino)cyclobutyl]methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]azetidine
CID 90401852
N-[2-[[2-(azetidin-1-yl)-3-[(3-chlorophenyl)methyl]-6-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 66740762
N-[[3-benzyl-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 56656099
1-cyclopropyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-1-yl]ethyl]methanesulfonamide
CID 123528819
N-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 66744438
3-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxy]-1-cyclopropylpropane-1-sulfonamide
CID 123927359
2-[2-(azetidin-1-ylmethyl)-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-1-cyclopropylethanesulfonamide
CID 123606345
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide (CID 66744560) is N-[[2-(azetidin-1-ylmethyl)-6-fluoro-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)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCc1cc2c(cc1F)CC(CN1CCC1)C2Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is JQMSLGSFHOESDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N2O2S/c27-25-13-19-11-21(15-32-7-2-8-32)23(10-18-3-1-4-22(9-18)26(28,29)30)24(19)12-20(25)14-31-35(33,34)16-17-5-6-17/h1,3-4,9,12-13,17,21,23,31H,2,5-8,10-11,14-16H2.
What are the key properties of N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide?
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 510.60 g/mol, XLogP of 4.88, 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)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 66744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).