2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

C29H27F3N2O3 — CID 66578432

About 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid

2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (PubChem CID 66578432) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• PubChem CID: 66578432
• Molecular Formula: C29H27F3N2O3
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.20
• IUPAC Name: 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1N(C)CCCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H27F3N2O3/c1-19-27(34(2)16-4-6-20-5-3-7-25(17-20)29(30,31)32)28(37-33-19)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-26(35)36/h3,5,7-15,17H,4,6,16,18H2,1-2H3,(H,35,36)
• InChIKey: NXRVHLTTXYJDQV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid (CID 66578432) is 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1N(C)CCCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

The InChIKey is NXRVHLTTXYJDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c1-19-27(34(2)16-4-6-20-5-3-7-25(17-20)29(30,31)32)28(37-33-19)24-14-12-23(13-15-24)22-10-8-21(9-11-22)18-26(35)36/h3,5,7-15,17H,4,6,16,18H2,1-2H3,(H,35,36).

What are the key properties of 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid?

2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid has a molecular weight of 508.54 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-methyl-4-[methyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 66578432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).