(2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid

C25H21F4NO6 — CID 90372586

About (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 90372586) has the molecular formula C25H21F4NO6 and a molecular weight of 507.44 g/mol. Its IUPAC name is (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid
• PubChem CID: 90372586
• Molecular Formula: C25H21F4NO6
• Molecular Weight: 507.44 g/mol
• Exact Mass: 507.13
• IUPAC Name: (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ccc([C@@H]3COc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)nc2C(F)(F)F)c1
• InChI: InChI=1S/C25H21F4NO6/c1-12(24(32)33)22(31)13-3-8-19-20(9-13)36-21(11-35-19)18-7-5-15(23(30-18)25(27,28)29)16-10-14(34-2)4-6-17(16)26/h3-10,12,21-22,31H,11H2,1-2H3,(H,32,33)/t12-,21-,22+/m0/s1
• InChIKey: YFXANPCIDZMYCT-LFYVKHLCSA-N
• XLogP: 5.18
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid (CID 90372586) is (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid is COc1ccc(F)c(-c2ccc([C@@H]3COc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)nc2C(F)(F)F)c1.

What is the InChIKey of (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid?

The InChIKey is YFXANPCIDZMYCT-LFYVKHLCSA-N. The full InChI is InChI=1S/C25H21F4NO6/c1-12(24(32)33)22(31)13-3-8-19-20(9-13)36-21(11-35-19)18-7-5-15(23(30-18)25(27,28)29)16-10-14(34-2)4-6-17(16)26/h3-10,12,21-22,31H,11H2,1-2H3,(H,32,33)/t12-,21-,22+/m0/s1.

What are the key properties of (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid?

(2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 507.44 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(3R)-3-[5-(2-fluoro-5-methoxyphenyl)-6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 90372586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).