5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid

C25H23F3N2O5 — CID 10323212

About 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid

5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid (PubChem CID 10323212) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid
• PubChem CID: 10323212
• Molecular Formula: C25H23F3N2O5
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.16
• IUPAC Name: 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid
• SMILES: COc1ccc(N(Cc2cccnc2)c2ccc(C(F)(F)F)c(C(=O)O)c2)cc1O[C@@H]1CCOC1
• InChI: InChI=1S/C25H23F3N2O5/c1-33-22-7-5-18(12-23(22)35-19-8-10-34-15-19)30(14-16-3-2-9-29-13-16)17-4-6-21(25(26,27)28)20(11-17)24(31)32/h2-7,9,11-13,19H,8,10,14-15H2,1H3,(H,31,32)/t19-/m1/s1
• InChIKey: RMKXKZVKLBABOX-LJQANCHMSA-N
• XLogP: 5.31
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid?

The IUPAC name of 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid (CID 10323212) is 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid?

The canonical SMILES for 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid is COc1ccc(N(Cc2cccnc2)c2ccc(C(F)(F)F)c(C(=O)O)c2)cc1O[C@@H]1CCOC1.

What is the InChIKey of 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid?

The InChIKey is RMKXKZVKLBABOX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c1-33-22-7-5-18(12-23(22)35-19-8-10-34-15-19)30(14-16-3-2-9-29-13-16)17-4-6-21(25(26,27)28)20(11-17)24(31)32/h2-7,9,11-13,19H,8,10,14-15H2,1H3,(H,31,32)/t19-/m1/s1.

What are the key properties of 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid?

5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 488.46 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methoxy-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 10323212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).