3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid

C27H24F6N2O4 — CID 59518128

About 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid

3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid (PubChem CID 59518128) has the molecular formula C27H24F6N2O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 59518128
• Molecular Formula: C27H24F6N2O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.16
• IUPAC Name: 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(C(CCCC(F)(F)F)Oc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1
• InChI: InChI=1S/C27H24F6N2O4/c28-26(29,30)14-1-2-23(18-3-5-19(6-4-18)25(38)34-15-13-24(36)37)39-21-11-12-22(35-16-21)17-7-9-20(10-8-17)27(31,32)33/h3-12,16,23H,1-2,13-15H2,(H,34,38)(H,36,37)
• InChIKey: WLMMHIKPPIDITF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid (CID 59518128) is 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CCCC(F)(F)F)Oc2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.

What is the InChIKey of 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?

The InChIKey is WLMMHIKPPIDITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O4/c28-26(29,30)14-1-2-23(18-3-5-19(6-4-18)25(38)34-15-13-24(36)37)39-21-11-12-22(35-16-21)17-7-9-20(10-8-17)27(31,32)33/h3-12,16,23H,1-2,13-15H2,(H,34,38)(H,36,37).

What are the key properties of 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?

3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 554.49 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59518128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).