4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid

C25H22F3NO7 — CID 171557247

About 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid

4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid (PubChem CID 171557247) has the molecular formula C25H22F3NO7 and a molecular weight of 505.45 g/mol. Its IUPAC name is 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid
• PubChem CID: 171557247
• Molecular Formula: C25H22F3NO7
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.13
• IUPAC Name: 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1
• InChI: InChI=1S/C25H22F3NO7/c26-25(27,28)20-2-1-3-21(29-20)36-19-13-35-18(22(30)23(19)31)12-34-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(32)33/h1-11,18-19,22-23,30-31H,12-13H2,(H,32,33)/t18-,19+,22+,23-/m1/s1
• InChIKey: HSEHARMHRCNBDY-CQIJRDABSA-N
• XLogP: 3.41
• TPSA: 118.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid?

The IUPAC name of 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid (CID 171557247) is 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OC[C@H]3OC[C@H](Oc4cccc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)cc2)cc1.

What is the InChIKey of 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid?

The InChIKey is HSEHARMHRCNBDY-CQIJRDABSA-N. The full InChI is InChI=1S/C25H22F3NO7/c26-25(27,28)20-2-1-3-21(29-20)36-19-13-35-18(22(30)23(19)31)12-34-17-10-8-15(9-11-17)14-4-6-16(7-5-14)24(32)33/h1-11,18-19,22-23,30-31H,12-13H2,(H,32,33)/t18-,19+,22+,23-/m1/s1.

What are the key properties of 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid?

4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid has a molecular weight of 505.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methoxy]phenyl]benzoic acid is sourced from PubChem (CID 171557247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).