4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid

C25H22F3N3O6 — CID 171558876

About 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid

4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid (PubChem CID 171558876) has the molecular formula C25H22F3N3O6 and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid
• PubChem CID: 171558876
• Molecular Formula: C25H22F3N3O6
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.15
• IUPAC Name: 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(Cc2ccc3c(c2)CC2(OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)O3)cc1
• InChI: InChI=1S/C25H22F3N3O6/c26-25(27,28)19-10-29-11-20(30-19)31-22-21(33)17(32)12-36-24(22)9-16-8-14(3-6-18(16)37-24)7-13-1-4-15(5-2-13)23(34)35/h1-6,8,10-11,17,21-22,32-33H,7,9,12H2,(H,30,31)(H,34,35)/t17-,21-,22+,24?/m0/s1
• InChIKey: KJJZVOSZZMZECO-RNNQSOSRSA-N
• XLogP: 2.65
• TPSA: 134.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid (CID 171558876) is 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc3c(c2)CC2(OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)O3)cc1.

What is the InChIKey of 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid?

The InChIKey is KJJZVOSZZMZECO-RNNQSOSRSA-N. The full InChI is InChI=1S/C25H22F3N3O6/c26-25(27,28)19-10-29-11-20(30-19)31-22-21(33)17(32)12-36-24(22)9-16-8-14(3-6-18(16)37-24)7-13-1-4-15(5-2-13)23(34)35/h1-6,8,10-11,17,21-22,32-33H,7,9,12H2,(H,30,31)(H,34,35)/t17-,21-,22+,24?/m0/s1.

What are the key properties of 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid?

4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid has a molecular weight of 517.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid is sourced from PubChem (CID 171558876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).