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

C36H37F6N3O5 — CID 23641480

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641480) has the molecular formula C36H37F6N3O5 and a molecular weight of 705.70 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641480
• Molecular Formula: C36H37F6N3O5
• Molecular Weight: 705.70 g/mol
• Exact Mass: 705.26
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(-c2cc(C(C)(C)C)ccc2OC)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c1
• InChI: InChI=1S/C36H37F6N3O5/c1-34(2,3)24-8-11-31(49-5)30(17-24)29-10-9-27(48-4)15-23(29)21-45(33-43-18-28(19-44-33)50-12-6-7-32(46)47)20-22-13-25(35(37,38)39)16-26(14-22)36(40,41)42/h8-11,13-19H,6-7,12,20-21H2,1-5H3,(H,46,47)
• InChIKey: DSRTVMBYIFULSF-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.70
LogP ≤ 5	8.95
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-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641480) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

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

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(-c2cc(C(C)(C)C)ccc2OC)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-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is DSRTVMBYIFULSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N3O5/c1-34(2,3)24-8-11-31(49-5)30(17-24)29-10-9-27(48-4)15-23(29)21-45(33-43-18-28(19-44-33)50-12-6-7-32(46)47)20-22-13-25(35(37,38)39)16-26(14-22)36(40,41)42/h8-11,13-19H,6-7,12,20-21H2,1-5H3,(H,46,47).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(5-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 705.70 g/mol, XLogP of 8.95, 13 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-tert-butyl-2-methoxyphenyl)-5-methoxyphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).