tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

C38H41F6N3O5 — CID 86626921

About tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate

tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (PubChem CID 86626921) has the molecular formula C38H41F6N3O5 and a molecular weight of 733.75 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• PubChem CID: 86626921
• Molecular Formula: C38H41F6N3O5
• Molecular Weight: 733.75 g/mol
• Exact Mass: 733.30
• IUPAC Name: tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(O)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C38H41F6N3O5/c1-23(2)25-9-12-33(50-6)32(17-25)31-11-10-29(48)16-26(31)22-47(21-24-14-27(37(39,40)41)18-28(15-24)38(42,43)44)35-45-19-30(20-46-35)51-13-7-8-34(49)52-36(3,4)5/h9-12,14-20,23,48H,7-8,13,21-22H2,1-6H3
• InChIKey: POINBYPSEOPXBI-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.75
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The IUPAC name of tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate (CID 86626921) is tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate.

What is the SMILES notation for tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The canonical SMILES for tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is COc1ccc(C(C)C)cc1-c1ccc(O)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)OC(C)(C)C)cn1.

What is the InChIKey of tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

The InChIKey is POINBYPSEOPXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F6N3O5/c1-23(2)25-9-12-33(50-6)32(17-25)31-11-10-29(48)16-26(31)22-47(21-24-14-27(37(39,40)41)18-28(15-24)38(42,43)44)35-45-19-30(20-46-35)51-13-7-8-34(49)52-36(3,4)5/h9-12,14-20,23,48H,7-8,13,21-22H2,1-6H3.

What are the key properties of tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate?

tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate has a molecular weight of 733.75 g/mol, XLogP of 9.73, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[5-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoate is sourced from PubChem (CID 86626921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).