tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid

C60H66F6N4O8 — CID 87418431

About tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid

tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid (PubChem CID 87418431) has the molecular formula C60H66F6N4O8 and a molecular weight of 1085.20 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
• PubChem CID: 87418431
• Molecular Formula: C60H66F6N4O8
• Molecular Weight: 1085.20 g/mol
• Exact Mass: 1084.48
• IUPAC Name: tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
• SMILES: CCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.CCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1
• InChI: InChI=1S/C32H37F3N2O4.C28H29F3N2O4/c1-5-6-7-12-28(23-15-18-27(37-21-23)25-10-8-9-11-26(25)32(33,34)35)40-24-16-13-22(14-17-24)30(39)36-20-19-29(38)41-31(2,3)4;1-2-3-4-9-25(37-21-13-10-19(11-14-21)27(36)32-17-16-26(34)35)20-12-15-24(33-18-20)22-7-5-6-8-23(22)28(29,30)31/h8-11,13-18,21,28H,5-7,12,19-20H2,1-4H3,(H,36,39);5-8,10-15,18,25H,2-4,9,16-17H2,1H3,(H,32,36)(H,34,35)
• InChIKey: ZWLZOHPREKTJOJ-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 166.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.20
LogP ≤ 5	14.60
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 tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?

The IUPAC name of tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid (CID 87418431) is tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid.

What is the SMILES notation for tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?

The canonical SMILES for tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid is CCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.CCCCCC(Oc1ccc(C(=O)NCCC(=O)OC(C)(C)C)cc1)c1ccc(-c2ccccc2C(F)(F)F)nc1.

What is the InChIKey of tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?

The InChIKey is ZWLZOHPREKTJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O4.C28H29F3N2O4/c1-5-6-7-12-28(23-15-18-27(37-21-23)25-10-8-9-11-26(25)32(33,34)35)40-24-16-13-22(14-17-24)30(39)36-20-19-29(38)41-31(2,3)4;1-2-3-4-9-25(37-21-13-10-19(11-14-21)27(36)32-17-16-26(34)35)20-12-15-24(33-18-20)22-7-5-6-8-23(22)28(29,30)31/h8-11,13-18,21,28H,5-7,12,19-20H2,1-4H3,(H,36,39);5-8,10-15,18,25H,2-4,9,16-17H2,1H3,(H,32,36)(H,34,35).

What are the key properties of tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid?

tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid has a molecular weight of 1085.20 g/mol, XLogP of 14.60, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoate;3-[[4-[1-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87418431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).