3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

C33H33F3N2O6 — CID 58979141

About 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid

3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 58979141) has the molecular formula C33H33F3N2O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• PubChem CID: 58979141
• Molecular Formula: C33H33F3N2O6
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.23
• IUPAC Name: 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
• InChI: InChI=1S/C33H33F3N2O6/c1-20(2)43-32(41)37-19-26-18-28(13-9-23(26)10-14-30(39)40)42-16-15-29-21(3)44-31(38-29)25-6-4-5-24(17-25)22-7-11-27(12-8-22)33(34,35)36/h4-9,11-13,17-18,20H,10,14-16,19H2,1-3H3,(H,37,41)(H,39,40)
• InChIKey: ZRNLEEMQQLKKAI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 58979141) is 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is Cc1oc(-c2cccc(-c3ccc(C(F)(F)F)cc3)c2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1.

What is the InChIKey of 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

The InChIKey is ZRNLEEMQQLKKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O6/c1-20(2)43-32(41)37-19-26-18-28(13-9-23(26)10-14-30(39)40)42-16-15-29-21(3)44-31(38-29)25-6-4-5-24(17-25)22-7-11-27(12-8-22)33(34,35)36/h4-9,11-13,17-18,20H,10,14-16,19H2,1-3H3,(H,37,41)(H,39,40).

What are the key properties of 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?

3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 610.63 g/mol, XLogP of 7.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[5-methyl-2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-oxazol-4-yl]ethoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).