3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C43H53F3N4O7 — CID 123282099

About 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 123282099) has the molecular formula C43H53F3N4O7 and a molecular weight of 794.91 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 123282099
• Molecular Formula: C43H53F3N4O7
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.39
• IUPAC Name: 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCN(CC)c1ccc(NCc2cccc(CCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C43H53F3N4O7/c1-3-50(4-2)37-13-14-39(38(29-37)40-28-35(15-17-47-40)42(53)49-31-34-10-6-12-36(27-34)43(44,45)46)48-30-33-9-5-8-32(26-33)11-7-18-54-20-22-56-24-25-57-23-21-55-19-16-41(51)52/h5-6,8-10,12-15,17,26-29,48H,3-4,7,11,16,18-25,30-31H2,1-2H3,(H,49,53)(H,51,52)
• InChIKey: MGXJQKGTDJXHHX-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 131.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 123282099) is 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CC)c1ccc(NCc2cccc(CCCOCCOCCOCCOCCC(=O)O)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is MGXJQKGTDJXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F3N4O7/c1-3-50(4-2)37-13-14-39(38(29-37)40-28-35(15-17-47-40)42(53)49-31-34-10-6-12-36(27-34)43(44,45)46)48-30-33-9-5-8-32(26-33)11-7-18-54-20-22-56-24-25-57-23-21-55-19-16-41(51)52/h5-6,8-10,12-15,17,26-29,48H,3-4,7,11,16,18-25,30-31H2,1-2H3,(H,49,53)(H,51,52).

What are the key properties of 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 794.91 g/mol, XLogP of 7.63, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[3-[3-[[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]anilino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123282099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).