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

C38H38F6N4O5 — CID 25217984

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 25217984) has the molecular formula C38H38F6N4O5 and a molecular weight of 744.73 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]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-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 25217984
• Molecular Formula: C38H38F6N4O5
• Molecular Weight: 744.73 g/mol
• Exact Mass: 744.27
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2=O)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(OCCCC(=O)O)cn1
• InChI: InChI=1S/C38H38F6N4O5/c1-23(2)25-8-11-33(52-3)32(17-25)31-10-9-29(48-12-4-6-34(48)49)16-26(31)22-47(36-45-19-30(20-46-36)53-13-5-7-35(50)51)21-24-14-27(37(39,40)41)18-28(15-24)38(42,43)44/h8-11,14-20,23H,4-7,12-13,21-22H2,1-3H3,(H,50,51)
• InChIKey: DSUGTLDXBBPSPB-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.73
LogP ≤ 5	8.89
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-(2-oxopyrrolidin-1-yl)phenyl]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-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 25217984) is 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]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-(2-oxopyrrolidin-1-yl)phenyl]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-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1ccc(C(C)C)cc1-c1ccc(N2CCCC2=O)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-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is DSUGTLDXBBPSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N4O5/c1-23(2)25-8-11-33(52-3)32(17-25)31-10-9-29(48-12-4-6-34(48)49)16-26(31)22-47(36-45-19-30(20-46-36)53-13-5-7-35(50)51)21-24-14-27(37(39,40)41)18-28(15-24)38(42,43)44/h8-11,14-20,23H,4-7,12-13,21-22H2,1-3H3,(H,50,51).

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

4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 744.73 g/mol, XLogP of 8.89, 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-(2-oxopyrrolidin-1-yl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 25217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).