3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

C32H30F3NO4 — CID 135367308

About 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid

3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (PubChem CID 135367308) has the molecular formula C32H30F3NO4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
• PubChem CID: 135367308
• Molecular Formula: C32H30F3NO4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.21
• IUPAC Name: 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
• SMILES: COc1ccc(C(CC(=O)O)N(Cc2ccccc2)C(C)c2ccccc2)cc1-c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C32H30F3NO4/c1-22(24-12-7-4-8-13-24)36(21-23-10-5-3-6-11-23)29(20-31(37)38)26-16-17-30(39-2)28(19-26)25-14-9-15-27(18-25)40-32(33,34)35/h3-19,22,29H,20-21H2,1-2H3,(H,37,38)
• InChIKey: TXYKBYHCXMXEDF-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid (CID 135367308) is 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is COc1ccc(C(CC(=O)O)N(Cc2ccccc2)C(C)c2ccccc2)cc1-c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

The InChIKey is TXYKBYHCXMXEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO4/c1-22(24-12-7-4-8-13-24)36(21-23-10-5-3-6-11-23)29(20-31(37)38)26-16-17-30(39-2)28(19-26)25-14-9-15-27(18-25)40-32(33,34)35/h3-19,22,29H,20-21H2,1-2H3,(H,37,38).

What are the key properties of 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid?

3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid has a molecular weight of 549.59 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(1-phenylethyl)amino]-3-[4-methoxy-3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 135367308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).