4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C38H40F6N4O4 — CID 25217986

About 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 25217986) has the molecular formula C38H40F6N4O4 and a molecular weight of 730.75 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 25217986
• Molecular Formula: C38H40F6N4O4
• Molecular Weight: 730.75 g/mol
• Exact Mass: 730.30
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C38H40F6N4O4/c1-24(2)26-8-11-34(51-3)33(18-26)32-10-9-30(47-12-4-5-13-47)17-27(32)23-48(36-45-20-31(21-46-36)52-14-6-7-35(49)50)22-25-15-28(37(39,40)41)19-29(16-25)38(42,43)44/h8-11,15-21,24H,4-7,12-14,22-23H2,1-3H3,(H,49,50)
• InChIKey: FDUZBKURVWCURO-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.75
LogP ≤ 5	9.36
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-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 25217986) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2)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-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is FDUZBKURVWCURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N4O4/c1-24(2)26-8-11-34(51-3)33(18-26)32-10-9-30(47-12-4-5-13-47)17-27(32)23-48(36-45-20-31(21-46-36)52-14-6-7-35(49)50)22-25-15-28(37(39,40)41)19-29(16-25)38(42,43)44/h8-11,15-21,24H,4-7,12-14,22-23H2,1-3H3,(H,49,50).

What are the key properties of 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 730.75 g/mol, XLogP of 9.36, 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-(2-methoxy-5-propan-2-ylphenyl)-5-pyrrolidin-1-ylphenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 25217986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).