2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid

C25H19F6NO6S — CID 138596571

About 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid

2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid (PubChem CID 138596571) has the molecular formula C25H19F6NO6S and a molecular weight of 575.48 g/mol. Its IUPAC name is 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
• PubChem CID: 138596571
• Molecular Formula: C25H19F6NO6S
• Molecular Weight: 575.48 g/mol
• Exact Mass: 575.08
• IUPAC Name: 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid
• SMILES: O=C(O)CO[C@@H]1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C25H19F6NO6S/c26-18-6-16(8-19(11-18)38-24(27)28)14-4-5-15-7-20(37-13-23(33)34)12-32(22(15)9-14)39(35,36)21-3-1-2-17(10-21)25(29,30)31/h1-6,8-11,20,24H,7,12-13H2,(H,33,34)/t20-/m1/s1
• InChIKey: HPOGNVONGUBQFX-HXUWFJFHSA-N
• XLogP: 5.33
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.48
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid?

The IUPAC name of 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid (CID 138596571) is 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid?

The canonical SMILES for 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid is O=C(O)CO[C@@H]1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid?

The InChIKey is HPOGNVONGUBQFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H19F6NO6S/c26-18-6-16(8-19(11-18)38-24(27)28)14-4-5-15-7-20(37-13-23(33)34)12-32(22(15)9-14)39(35,36)21-3-1-2-17(10-21)25(29,30)31/h1-6,8-11,20,24H,7,12-13H2,(H,33,34)/t20-/m1/s1.

What are the key properties of 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid?

2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid has a molecular weight of 575.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-7-[3-(difluoromethoxy)-5-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]acetic acid is sourced from PubChem (CID 138596571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).