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

C26H32F3NO2S — CID 158007126

IUPAC1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C26H32F3NO2S/c1-18(2)33(31,32)17-22-12-23-6-5-19(11-24(23)13-22)9-20-10-21(16-30-7-3-4-8-30)15-25(14-20)26(27,28)29/h5-6,10-11,14-15,18,22H,3-4,7-9,12-13,16-17H2,1-2H3/t22-/m0/s1
InChIKeyFEKVBAIBEGFKBW-QFIPXVFZSA-N
MW479.61 g/mol
LogP5.43
Rot. Bonds7

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

1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine (PubChem CID 158007126) has the molecular formula C26H32F3NO2S and a molecular weight of 479.61 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]pyrrolidine.

Molecular Properties

Compound Name1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
PubChem CID158007126
Molecular FormulaC26H32F3NO2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine
SMILESCC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN4CCCC4)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C26H32F3NO2S/c1-18(2)33(31,32)17-22-12-23-6-5-19(11-24(23)13-22)9-20-10-21(16-30-7-3-4-8-30)15-25(14-20)26(27,28)29/h5-6,10-11,14-15,18,22H,3-4,7-9,12-13,16-17H2,1-2H3/t22-/m0/s1
InChIKeyFEKVBAIBEGFKBW-QFIPXVFZSA-N
XLogP5.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 68155848
N-[5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 68155849
1-iodo-N-[(2S)-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]ethanesulfonamide
CID 89864638
(2S)-1-[5-[[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 91177496
2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide
CID 91396928
3-methyl-2-[(2S)-5-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]thiaziridine 1,1-dioxide
CID 144068135
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-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 159936565
1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine
CID 159936566
2-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methylamino]ethanol
CID 160595061
1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]azetidine
CID 160936253

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]pyrrolidine?
The IUPAC name of 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine (CID 158007126) is 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine.
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]pyrrolidine?
The canonical SMILES for 1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine is CC(C)S(=O)(=O)C[C@H]1Cc2ccc(Cc3cc(CN4CCCC4)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]pyrrolidine?
The InChIKey is FEKVBAIBEGFKBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32F3NO2S/c1-18(2)33(31,32)17-22-12-23-6-5-19(11-24(23)13-22)9-20-10-21(16-30-7-3-4-8-30)15-25(14-20)26(27,28)29/h5-6,10-11,14-15,18,22H,3-4,7-9,12-13,16-17H2,1-2H3/t22-/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]pyrrolidine?
1-[[3-[[(2S)-2-(propan-2-ylsulfonylmethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methyl]pyrrolidine has a molecular weight of 479.61 g/mol, XLogP of 5.43, 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]pyrrolidine is sourced from PubChem (CID 158007126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).