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

C25H30F3NO2S — CID 160936253

IUPAC1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN4CCC4)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C25H30F3NO2S/c1-17(2)32(30,31)16-21-11-22-5-4-18(10-23(22)12-21)8-19-9-20(15-29-6-3-7-29)14-24(13-19)25(26,27)28/h4-5,9-10,13-14,17,21H,3,6-8,11-12,15-16H2,1-2H3/t21-/m0/s1
InChIKeySTXJDEQWOLKQNQ-NRFANRHFSA-N
MW465.58 g/mol
LogP5.04
Rot. Bonds7

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

1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine (PubChem CID 160936253) has the molecular formula C25H30F3NO2S and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine.

Molecular Properties

Compound Name1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine
PubChem CID160936253
Molecular FormulaC25H30F3NO2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC Name1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN4CCC4)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C25H30F3NO2S/c1-17(2)32(30,31)16-21-11-22-5-4-18(10-23(22)12-21)8-19-9-20(15-29-6-3-7-29)14-24(13-19)25(26,27)28/h4-5,9-10,13-14,17,21H,3,6-8,11-12,15-16H2,1-2H3/t21-/m0/s1
InChIKeySTXJDEQWOLKQNQ-NRFANRHFSA-N
XLogP5.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 56656174
N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 56837033
N-[[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66740723
N-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66744137
N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]cyclobutanesulfonamide
CID 66744305
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66744409
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744560
N-[2-[2-(azetidin-1-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-cyclopropylmethanesulfonamide
CID 66744577
N-[[2-(azetidin-1-ylmethyl)-3-benzyl-6-fluoro-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744799
N-[[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-1-cyclopropylmethanesulfonamide
CID 66744973

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine?
The IUPAC name of 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine (CID 160936253) is 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine.
What is the SMILES notation for 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine?
The canonical SMILES for 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine is CC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN4CCC4)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine?
The InChIKey is STXJDEQWOLKQNQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F3NO2S/c1-17(2)32(30,31)16-21-11-22-5-4-18(10-23(22)12-21)8-19-9-20(15-29-6-3-7-29)14-24(13-19)25(26,27)28/h4-5,9-10,13-14,17,21H,3,6-8,11-12,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine?
1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine has a molecular weight of 465.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine is sourced from PubChem (CID 160936253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).