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

C35H34F7N3O5 — CID 23641478

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641478) has the molecular formula C35H34F7N3O5 and a molecular weight of 709.66 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641478
• Molecular Formula: C35H34F7N3O5
• Molecular Weight: 709.66 g/mol
• Exact Mass: 709.24
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
• InChI: InChI=1S/C35H34F7N3O5/c1-20(2)28-14-29(31(49-4)15-30(28)36)27-8-7-25(48-3)12-22(27)19-45(33-43-16-26(17-44-33)50-9-5-6-32(46)47)18-21-10-23(34(37,38)39)13-24(11-21)35(40,41)42/h7-8,10-17,20H,5-6,9,18-19H2,1-4H3,(H,46,47)
• InChIKey: DWNPZJDXLAQOFM-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.66
LogP ≤ 5	8.91
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-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641478) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN(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-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is DWNPZJDXLAQOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F7N3O5/c1-20(2)28-14-29(31(49-4)15-30(28)36)27-8-7-25(48-3)12-22(27)19-45(33-43-16-26(17-44-33)50-9-5-6-32(46)47)18-21-10-23(34(37,38)39)13-24(11-21)35(40,41)42/h7-8,10-17,20H,5-6,9,18-19H2,1-4H3,(H,46,47).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 709.66 g/mol, XLogP of 8.91, 14 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-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).