3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate

C62H63F6N5O8 — CID 87417686

About 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate

3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate (PubChem CID 87417686) has the molecular formula C62H63F6N5O8 and a molecular weight of 1120.20 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
• PubChem CID: 87417686
• Molecular Formula: C62H63F6N5O8
• Molecular Weight: 1120.20 g/mol
• Exact Mass: 1119.46
• IUPAC Name: 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
• SMILES: CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
• InChI: InChI=1S/C33H31F3N2O4.C29H32F3N3O4/c1-32(2,3)25-11-6-22(7-12-25)30(42-27-15-8-23(9-16-27)31(41)37-19-18-29(39)40)24-10-17-28(38-20-24)21-4-13-26(14-5-21)33(34,35)36;1-3-4-5-6-7-25(39-24-14-10-21(11-15-24)28(37)33-17-16-26(36)38-2)22-18-34-27(35-19-22)20-8-12-23(13-9-20)29(30,31)32/h4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40);8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37)
• InChIKey: WLQMEPIMVVDOIJ-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 178.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.20
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?

The IUPAC name of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate (CID 87417686) is 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate.

What is the SMILES notation for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?

The canonical SMILES for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate is CC(C)(C)c1ccc(C(Oc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)cc1.CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.

What is the InChIKey of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?

The InChIKey is WLQMEPIMVVDOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O4.C29H32F3N3O4/c1-32(2,3)25-11-6-22(7-12-25)30(42-27-15-8-23(9-16-27)31(41)37-19-18-29(39)40)24-10-17-28(38-20-24)21-4-13-26(14-5-21)33(34,35)36;1-3-4-5-6-7-25(39-24-14-10-21(11-15-24)28(37)33-17-16-26(36)38-2)22-18-34-27(35-19-22)20-8-12-23(13-9-20)29(30,31)32/h4-17,20,30H,18-19H2,1-3H3,(H,37,41)(H,39,40);8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37).

What are the key properties of 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?

3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate has a molecular weight of 1120.20 g/mol, XLogP of 13.98, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4-tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate is sourced from PubChem (CID 87417686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).