N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine

C23H28F3NO2S — CID 159217557

IUPACN-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
SMILESCNCc1cc(Cc2ccc3c(c2)C[C@@H](CS(=O)(=O)C(C)C)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3NO2S/c1-15(2)30(28,29)14-19-9-20-5-4-16(8-21(20)10-19)6-17-7-18(13-27-3)12-22(11-17)23(24,25)26/h4-5,7-8,11-12,15,19,27H,6,9-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeyKRGQJPLXOQAJJI-IBGZPJMESA-N
MW439.54 g/mol
LogP4.55
Rot. Bonds7

About N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine

N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 159217557) has the molecular formula C23H28F3NO2S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
PubChem CID159217557
Molecular FormulaC23H28F3NO2S
Molecular Weight439.54 g/mol
Exact Mass439.18
IUPAC NameN-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
SMILESCNCc1cc(Cc2ccc3c(c2)C[C@@H](CS(=O)(=O)C(C)C)C3)cc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3NO2S/c1-15(2)30(28,29)14-19-9-20-5-4-16(8-21(20)10-19)6-17-7-18(13-27-3)12-22(11-17)23(24,25)26/h4-5,7-8,11-12,15,19,27H,6,9-10,13-14H2,1-3H3/t19-/m0/s1
InChIKeyKRGQJPLXOQAJJI-IBGZPJMESA-N
XLogP4.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]methanamine
CID 71858004
1-cyclopropyl-N-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]methanesulfonamide
CID 56655947
1-cyclopropyl-N-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]methanesulfonamide
CID 56655948
N-[[6-fluoro-2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 56655949
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 56656027
N-[[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 56656028
N-[2-[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
CID 56656171
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 56656174
N-[2-[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 56656237
1-cyclopropyl-N-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]methanesulfonamide
CID 56656377
1-cyclopropyl-N-[2-[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]ethyl]methanesulfonamide
CID 56656428

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine (CID 159217557) is N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine is CNCc1cc(Cc2ccc3c(c2)C[C@@H](CS(=O)(=O)C(C)C)C3)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is KRGQJPLXOQAJJI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28F3NO2S/c1-15(2)30(28,29)14-19-9-20-5-4-16(8-21(20)10-19)6-17-7-18(13-27-3)12-22(11-17)23(24,25)26/h4-5,7-8,11-12,15,19,27H,6,9-10,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 439.54 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 159217557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).