4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid

C28H24F3N3O5S — CID 171556806

About 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid

4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid (PubChem CID 171556806) has the molecular formula C28H24F3N3O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid
• PubChem CID: 171556806
• Molecular Formula: C28H24F3N3O5S
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.14
• IUPAC Name: 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1
• InChI: InChI=1S/C28H24F3N3O5S/c29-28(30,31)22-12-32-13-23(33-22)34-24-25(36)20(35)14-39-26(24)18-3-1-2-15(10-18)11-19-8-9-21(40-19)16-4-6-17(7-5-16)27(37)38/h1-10,12-13,20,24-26,35-36H,11,14H2,(H,33,34)(H,37,38)/t20-,24+,25-,26+/m0/s1
• InChIKey: SRZUMDIDBNALPP-KBCQWCIPSA-N
• XLogP: 4.79
• TPSA: 124.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid?

The IUPAC name of 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid (CID 171556806) is 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(Cc3cccc([C@H]4OC[C@H](O)[C@H](O)[C@H]4Nc4cncc(C(F)(F)F)n4)c3)s2)cc1.

What is the InChIKey of 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid?

The InChIKey is SRZUMDIDBNALPP-KBCQWCIPSA-N. The full InChI is InChI=1S/C28H24F3N3O5S/c29-28(30,31)22-12-32-13-23(33-22)34-24-25(36)20(35)14-39-26(24)18-3-1-2-15(10-18)11-19-8-9-21(40-19)16-4-6-17(7-5-16)27(37)38/h1-10,12-13,20,24-26,35-36H,11,14H2,(H,33,34)(H,37,38)/t20-,24+,25-,26+/m0/s1.

What are the key properties of 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid?

4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 571.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 171556806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).