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

C24H30F3NO2S — CID 158365472

IUPACN,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C24H30F3NO2S/c1-16(2)31(29,30)15-20-10-21-6-5-17(9-22(21)11-20)7-18-8-19(14-28(3)4)13-23(12-18)24(25,26)27/h5-6,8-9,12-13,16,20H,7,10-11,14-15H2,1-4H3/t20-/m0/s1
InChIKeyGTZARURCVHDVTM-FQEVSTJZSA-N
MW453.57 g/mol
LogP4.90
Rot. Bonds7

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

N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine (PubChem CID 158365472) has the molecular formula C24H30F3NO2S and a molecular weight of 453.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
PubChem CID158365472
Molecular FormulaC24H30F3NO2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC NameN,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C24H30F3NO2S/c1-16(2)31(29,30)15-20-10-21-6-5-17(9-22(21)11-20)7-18-8-19(14-28(3)4)13-23(12-18)24(25,26)27/h5-6,8-9,12-13,16,20H,7,10-11,14-15H2,1-4H3/t20-/m0/s1
InChIKeyGTZARURCVHDVTM-FQEVSTJZSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-cyclopropyl-N-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]methanesulfonamide
CID 56656377
2-Phenyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 57849484
N-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66744137
1-cyclopropyl-N-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]methanesulfonamide
CID 66744404
N-[[3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66744412
N-[[3-benzyl-6-fluoro-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66745166
N-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylaminomethyl)-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66745197

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine (CID 158365472) is N,N-dimethyl-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,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine is CC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN(C)C)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
The InChIKey is GTZARURCVHDVTM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30F3NO2S/c1-16(2)31(29,30)15-20-10-21-6-5-17(9-22(21)11-20)7-18-8-19(14-28(3)4)13-23(12-18)24(25,26)27/h5-6,8-9,12-13,16,20H,7,10-11,14-15H2,1-4H3/t20-/m0/s1.
What are the key properties of N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine?
N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine has a molecular weight of 453.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 158365472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).