4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid

C28H24Cl2F3N3O4 — CID 24748569

About 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid

4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid (PubChem CID 24748569) has the molecular formula C28H24Cl2F3N3O4 and a molecular weight of 594.42 g/mol. Its IUPAC name is 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid
• PubChem CID: 24748569
• Molecular Formula: C28H24Cl2F3N3O4
• Molecular Weight: 594.42 g/mol
• Exact Mass: 593.11
• IUPAC Name: 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
• InChI: InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)5-4-6-20(23)30)14-39-22-12-11-21(26(34-22)28(31,32)33)36(3)13-16-7-9-17(10-8-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38)
• InChIKey: LLIRGSLYYCOZDJ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.42
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid (CID 24748569) is 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)Cc2ccc(C(=O)O)cc2)c(C(F)(F)F)n1.

What is the InChIKey of 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

The InChIKey is LLIRGSLYYCOZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)5-4-6-20(23)30)14-39-22-12-11-21(26(34-22)28(31,32)33)36(3)13-16-7-9-17(10-8-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38).

What are the key properties of 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid?

4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid has a molecular weight of 594.42 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]-2-(trifluoromethyl)-3-pyridinyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 24748569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).