4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C35H31F7N4O5 — CID 23642079

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

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23642079) has the molecular formula C35H31F7N4O5 and a molecular weight of 720.64 g/mol. Its IUPAC name is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23642079
• Molecular Formula: C35H31F7N4O5
• Molecular Weight: 720.64 g/mol
• Exact Mass: 720.22
• IUPAC Name: 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1cc(F)c(C(C)(C)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C35H31F7N4O5/c1-33(2,49)28-13-27(30(50-3)14-29(28)36)26-7-6-23(34(37,38)39)12-22(26)19-46(18-21-9-20(15-43)10-24(11-21)35(40,41)42)32-44-16-25(17-45-32)51-8-4-5-31(47)48/h6-7,9-14,16-17,49H,4-5,8,18-19H2,1-3H3,(H,47,48)
• InChIKey: YXCXETBPBSWQII-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 128.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.64
LogP ≤ 5	7.88
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-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23642079) is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(F)c(C(C)(C)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1.

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

The InChIKey is YXCXETBPBSWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F7N4O5/c1-33(2,49)28-13-27(30(50-3)14-29(28)36)26-7-6-23(34(37,38)39)12-22(26)19-46(18-21-9-20(15-43)10-24(11-21)35(40,41)42)32-44-16-25(17-45-32)51-8-4-5-31(47)48/h6-7,9-14,16-17,49H,4-5,8,18-19H2,1-3H3,(H,47,48).

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

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 720.64 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-[4-fluoro-5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23642079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).