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

C24H30F3NO3S — CID 160595061

IUPAC2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CNCCO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C24H30F3NO3S/c1-16(2)32(30,31)15-20-10-21-4-3-17(9-22(21)11-20)7-18-8-19(14-28-5-6-29)13-23(12-18)24(25,26)27/h3-4,8-9,12-13,16,20,28-29H,5-7,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyRDNCRIGCJRPDMT-FQEVSTJZSA-N
MW469.57 g/mol
LogP3.92
Rot. Bonds9

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

2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol (PubChem CID 160595061) has the molecular formula C24H30F3NO3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
PubChem CID160595061
Molecular FormulaC24H30F3NO3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CNCCO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C24H30F3NO3S/c1-16(2)32(30,31)15-20-10-21-4-3-17(9-22(21)11-20)7-18-8-19(14-28-5-6-29)13-23(12-18)24(25,26)27/h3-4,8-9,12-13,16,20,28-29H,5-7,10-11,14-15H2,1-2H3/t20-/m0/s1
InChIKeyRDNCRIGCJRPDMT-FQEVSTJZSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
N-[[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]methyl]cyclobutanesulfonamide
CID 66744137
N-[(2S)-5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 68156102
N-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 68156103
(2S)-1-[5-[[3-[(2-hydroxyethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 90736654
2-[[3-[[2-[(2,4-dimethyl-1,1-dioxothiazetidin-2-ium-2-yl)methyl]-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
CID 91010066
2-[[3-[[(2S)-2-(3-methyl-1,1-dioxothiaziridin-2-yl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
CID 144068119
1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 158007126
N,N-dimethyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
CID 158365472
N-methyl-1-[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanamine
CID 159217557
1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine
CID 160936253
2-[(1S)-1-[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethyl]sulfonyl-N-methylpropan-1-amine
CID 163664559

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol (CID 160595061) is 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol is CC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CNCCO)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
The InChIKey is RDNCRIGCJRPDMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30F3NO3S/c1-16(2)32(30,31)15-20-10-21-4-3-17(9-22(21)11-20)7-18-8-19(14-28-5-6-29)13-23(12-18)24(25,26)27/h3-4,8-9,12-13,16,20,28-29H,5-7,10-11,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol?
2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol has a molecular weight of 469.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol is sourced from PubChem (CID 160595061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).