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

C25H21F4NO4S — CID 25026468

IUPAC3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3F)cc1C(F)(F)F)C2
InChIInChI=1S/C25H21F4NO4S/c26-22-4-2-1-3-20(22)17-8-9-23(21(14-17)25(27,28)29)35(33,34)30-19-12-16-7-5-15(6-10-24(31)32)11-18(16)13-19/h1-5,7-9,11,14,19,30H,6,10,12-13H2,(H,31,32)
InChIKeyVNYCJJCMUSZRBE-UHFFFAOYSA-N
MW507.51 g/mol
LogP4.97
Rot. Bonds7

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

3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 25026468) has the molecular formula C25H21F4NO4S and a molecular weight of 507.51 g/mol. Its IUPAC name is 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
PubChem CID25026468
Molecular FormulaC25H21F4NO4S
Molecular Weight507.51 g/mol
Exact Mass507.11
IUPAC Name3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3F)cc1C(F)(F)F)C2
InChIInChI=1S/C25H21F4NO4S/c26-22-4-2-1-3-20(22)17-8-9-23(21(14-17)25(27,28)29)35(33,34)30-19-12-16-7-5-15(6-10-24(31)32)11-18(16)13-19/h1-5,7-9,11,14,19,30H,6,10,12-13H2,(H,31,32)
InChIKeyVNYCJJCMUSZRBE-UHFFFAOYSA-N
XLogP4.97
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 25026468) is 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is O=C(O)CCc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(-c3ccccc3F)cc1C(F)(F)F)C2.
What is the InChIKey of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
The InChIKey is VNYCJJCMUSZRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO4S/c26-22-4-2-1-3-20(22)17-8-9-23(21(14-17)25(27,28)29)35(33,34)30-19-12-16-7-5-15(6-10-24(31)32)11-18(16)13-19/h1-5,7-9,11,14,19,30H,6,10,12-13H2,(H,31,32).
What are the key properties of 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid?
3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 507.51 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 25026468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).