2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C30H24F3N3O5 — CID 25026176

About 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 25026176) has the molecular formula C30H24F3N3O5 and a molecular weight of 563.53 g/mol. Its IUPAC name is 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
• PubChem CID: 25026176
• Molecular Formula: C30H24F3N3O5
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.17
• IUPAC Name: 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
• SMILES: CC1C=NC([C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(C(=O)O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3n2)O1
• InChI: InChI=1S/C30H24F3N3O5/c1-16-15-34-28(41-16)26(11-17-5-8-21(37)9-6-17)36-27(38)25-14-23(29(39)40)22-13-19(7-10-24(22)35-25)18-3-2-4-20(12-18)30(31,32)33/h2-10,12-16,26,28,37H,11H2,1H3,(H,36,38)(H,39,40)/t16?,26-,28?/m1/s1
• InChIKey: TVYGRXRUBQCPLA-IJIGHTHASA-N
• XLogP: 5.48
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 25026176) is 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CC1C=NC([C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(C(=O)O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3n2)O1.

What is the InChIKey of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The InChIKey is TVYGRXRUBQCPLA-IJIGHTHASA-N. The full InChI is InChI=1S/C30H24F3N3O5/c1-16-15-34-28(41-16)26(11-17-5-8-21(37)9-6-17)36-27(38)25-14-23(29(39)40)22-13-19(7-10-24(22)35-25)18-3-2-4-20(12-18)30(31,32)33/h2-10,12-16,26,28,37H,11H2,1H3,(H,36,38)(H,39,40)/t16?,26-,28?/m1/s1.

What are the key properties of 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 563.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-2-(4-hydroxyphenyl)-1-(5-methyl-2,5-dihydro-1,3-oxazol-2-yl)ethyl]carbamoyl]-6-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 25026176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).