4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C36H34F9N3O5 — CID 23641325

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641325) has the molecular formula C36H34F9N3O5 and a molecular weight of 759.67 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641325
• Molecular Formula: C36H34F9N3O5
• Molecular Weight: 759.67 g/mol
• Exact Mass: 759.24
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: CCOC(C)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
• InChI: InChI=1S/C36H34F9N3O5/c1-4-52-21(2)23-7-10-31(51-3)30(15-23)29-9-8-25(34(37,38)39)14-24(29)20-48(33-46-17-28(18-47-33)53-11-5-6-32(49)50)19-22-12-26(35(40,41)42)16-27(13-22)36(43,44)45/h7-10,12-18,21H,4-6,11,19-20H2,1-3H3,(H,49,50)
• InChIKey: RGQKDDZXRWPTFI-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.67
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641325) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is CCOC(C)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1.

What is the InChIKey of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is RGQKDDZXRWPTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F9N3O5/c1-4-52-21(2)23-7-10-31(51-3)30(15-23)29-9-8-25(34(37,38)39)14-24(29)20-48(33-46-17-28(18-47-33)53-11-5-6-32(49)50)19-22-12-26(35(40,41)42)16-27(13-22)36(43,44)45/h7-10,12-18,21H,4-6,11,19-20H2,1-3H3,(H,49,50).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 759.67 g/mol, XLogP of 9.76, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(1-ethoxyethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).