ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate

C34H34F3NO2 — CID 140935942

About ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate (PubChem CID 140935942) has the molecular formula C34H34F3NO2 and a molecular weight of 545.65 g/mol. Its IUPAC name is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate
• PubChem CID: 140935942
• Molecular Formula: C34H34F3NO2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.25
• IUPAC Name: ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate
• SMILES: CCOC(=O)C[C@@H](c1cccc(Cc2cccc(C(F)(F)F)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C34H34F3NO2/c1-3-40-33(39)23-32(38(24-26-12-6-4-7-13-26)25(2)29-16-8-5-9-17-29)30-18-10-14-27(21-30)20-28-15-11-19-31(22-28)34(35,36)37/h4-19,21-22,25,32H,3,20,23-24H2,1-2H3/t25-,32+/m1/s1
• InChIKey: GOAZYTJRRXWJQB-GOXGLGGOSA-N
• XLogP: 8.55
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate?

The IUPAC name of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate (CID 140935942) is ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate.

What is the SMILES notation for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate?

The canonical SMILES for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate is CCOC(=O)C[C@@H](c1cccc(Cc2cccc(C(F)(F)F)c2)c1)N(Cc1ccccc1)[C@H](C)c1ccccc1.

What is the InChIKey of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate?

The InChIKey is GOAZYTJRRXWJQB-GOXGLGGOSA-N. The full InChI is InChI=1S/C34H34F3NO2/c1-3-40-33(39)23-32(38(24-26-12-6-4-7-13-26)25(2)29-16-8-5-9-17-29)30-18-10-14-27(21-30)20-28-15-11-19-31(22-28)34(35,36)37/h4-19,21-22,25,32H,3,20,23-24H2,1-2H3/t25-,32+/m1/s1.

What are the key properties of ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate?

ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate has a molecular weight of 545.65 g/mol, XLogP of 8.55, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[[3-(trifluoromethyl)phenyl]methyl]phenyl]propanoate is sourced from PubChem (CID 140935942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).