3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate

C30H32F3N2O5- — CID 154062028

About 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate

3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate (PubChem CID 154062028) has the molecular formula C30H32F3N2O5- and a molecular weight of 557.59 g/mol. Its IUPAC name is 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate
• PubChem CID: 154062028
• Molecular Formula: C30H32F3N2O5-
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate
• SMILES: COc1cccc(CCNC(=O)N(C)c2cccc(-c3ccc(CCC(=O)[O-])cc3OCCCC(F)(F)F)c2)c1
• InChI: InChI=1S/C30H33F3N2O5/c1-35(29(38)34-16-14-21-6-3-9-25(18-21)39-2)24-8-4-7-23(20-24)26-12-10-22(11-13-28(36)37)19-27(26)40-17-5-15-30(31,32)33/h3-4,6-10,12,18-20H,5,11,13-17H2,1-2H3,(H,34,38)(H,36,37)/p-1
• InChIKey: FNAFYYGAGAKAFT-UHFFFAOYSA-M
• XLogP: 5.15
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate?

The IUPAC name of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate (CID 154062028) is 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate.

What is the SMILES notation for 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate?

The canonical SMILES for 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate is COc1cccc(CCNC(=O)N(C)c2cccc(-c3ccc(CCC(=O)[O-])cc3OCCCC(F)(F)F)c2)c1.

What is the InChIKey of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate?

The InChIKey is FNAFYYGAGAKAFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33F3N2O5/c1-35(29(38)34-16-14-21-6-3-9-25(18-21)39-2)24-8-4-7-23(20-24)26-12-10-22(11-13-28(36)37)19-27(26)40-17-5-15-30(31,32)33/h3-4,6-10,12,18-20H,5,11,13-17H2,1-2H3,(H,34,38)(H,36,37)/p-1.

What are the key properties of 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate?

3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate has a molecular weight of 557.59 g/mol, XLogP of 5.15, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate is sourced from PubChem (CID 154062028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).