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

C36H34F9N3O6 — CID 88873692

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 88873692) has the molecular formula C36H34F9N3O6 and a molecular weight of 775.66 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 88873692
• Molecular Formula: C36H34F9N3O6
• Molecular Weight: 775.66 g/mol
• Exact Mass: 775.23
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)(C)O)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C36H34F9N3O6/c1-33(2,51)22-7-8-29(52-3)27(14-22)26-15-28(36(43,44)45)30(53-4)12-21(26)19-48(32-46-16-25(17-47-32)54-9-5-6-31(49)50)18-20-10-23(34(37,38)39)13-24(11-20)35(40,41)42/h7-8,10-17,51H,5-6,9,18-19H2,1-4H3,(H,49,50)
• InChIKey: NENXYYRKVRGJGD-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 114.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.66
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 88873692) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(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-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)(C)O)cc1-c1cc(C(F)(F)F)c(OC)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

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

The InChIKey is NENXYYRKVRGJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F9N3O6/c1-33(2,51)22-7-8-29(52-3)27(14-22)26-15-28(36(43,44)45)30(53-4)12-21(26)19-48(32-46-16-25(17-47-32)54-9-5-6-31(49)50)18-20-10-23(34(37,38)39)13-24(11-20)35(40,41)42/h7-8,10-17,51H,5-6,9,18-19H2,1-4H3,(H,49,50).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 775.66 g/mol, XLogP of 8.90, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-methoxy-4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 88873692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).