3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid

C26H21F6NO4S — CID 25026665

IUPAC3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3C(F)(F)F)cc1C(F)(F)F)C2
InChIInChI=1S/C26H21F6NO4S/c27-25(28,29)21-4-2-1-3-20(21)17-8-9-23(22(14-17)26(30,31)32)38(36,37)33-19-12-16-7-5-15(6-10-24(34)35)11-18(16)13-19/h1-5,7-9,11,14,19,33H,6,10,12-13H2,(H,34,35)
InChIKeyWWAUCVXVJYCFLP-UHFFFAOYSA-N
MW557.51 g/mol
LogP5.85
Rot. Bonds7

About 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid

3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 25026665) has the molecular formula C26H21F6NO4S and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID25026665
Molecular FormulaC26H21F6NO4S
Molecular Weight557.51 g/mol
Exact Mass557.11
IUPAC Name3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3C(F)(F)F)cc1C(F)(F)F)C2
InChIInChI=1S/C26H21F6NO4S/c27-25(28,29)21-4-2-1-3-20(21)17-8-9-23(22(14-17)26(30,31)32)38(36,37)33-19-12-16-7-5-15(6-10-24(34)35)11-18(16)13-19/h1-5,7-9,11,14,19,33H,6,10,12-13H2,(H,34,35)
InChIKeyWWAUCVXVJYCFLP-UHFFFAOYSA-N
XLogP5.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 25026665) is 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3C(F)(F)F)cc1C(F)(F)F)C2.
What is the InChIKey of 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is WWAUCVXVJYCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NO4S/c27-25(28,29)21-4-2-1-3-20(21)17-8-9-23(22(14-17)26(30,31)32)38(36,37)33-19-12-16-7-5-15(6-10-24(34)35)11-18(16)13-19/h1-5,7-9,11,14,19,33H,6,10,12-13H2,(H,34,35).
What are the key properties of 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 557.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 25026665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).