3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid

C30H23F6N3O5 — CID 143297970

About 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 143297970) has the molecular formula C30H23F6N3O5 and a molecular weight of 619.52 g/mol. Its IUPAC name is 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
• PubChem CID: 143297970
• Molecular Formula: C30H23F6N3O5
• Molecular Weight: 619.52 g/mol
• Exact Mass: 619.15
• IUPAC Name: 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)ncc2-c2ccc(NC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H23F6N3O5/c31-29(32,33)39-22-7-1-18(2-8-22)25-16-38-26(19-3-11-24(12-4-19)44-30(34,35)36)15-21(25)17-43-23-9-5-20(6-10-23)28(42)37-14-13-27(40)41/h1-12,15-16,39H,13-14,17H2,(H,37,42)(H,40,41)
• InChIKey: LMXCJDOVAGLSCC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid (CID 143297970) is 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)ncc2-c2ccc(NC(F)(F)F)cc2)cc1.

What is the InChIKey of 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?

The InChIKey is LMXCJDOVAGLSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F6N3O5/c31-29(32,33)39-22-7-1-18(2-8-22)25-16-38-26(19-3-11-24(12-4-19)44-30(34,35)36)15-21(25)17-43-23-9-5-20(6-10-23)28(42)37-14-13-27(40)41/h1-12,15-16,39H,13-14,17H2,(H,37,42)(H,40,41).

What are the key properties of 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid?

3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 619.52 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143297970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).