4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid

C38H40F6N4O5 — CID 23641910

About 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid

4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid (PubChem CID 23641910) has the molecular formula C38H40F6N4O5 and a molecular weight of 746.75 g/mol. Its IUPAC name is 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid
• PubChem CID: 23641910
• Molecular Formula: C38H40F6N4O5
• Molecular Weight: 746.75 g/mol
• Exact Mass: 746.29
• IUPAC Name: 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(OCCCC(=O)O)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C38H40F6N4O5/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-31(53-12-4-5-35(49)50)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-28(37(39,40)41)19-29(16-25)38(42,43)44/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50)
• InChIKey: YAPJVQJOFYKIFU-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.75
LogP ≤ 5	8.60
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 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid (CID 23641910) is 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid is COc1ccc(C(C)C)cc1-c1ccc(OCCCC(=O)O)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

What is the InChIKey of 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid?

The InChIKey is YAPJVQJOFYKIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N4O5/c1-24(2)26-6-9-34(51-3)33(18-26)32-8-7-31(53-12-4-5-35(49)50)17-27(32)23-48(36-45-20-30(21-46-36)47-10-13-52-14-11-47)22-25-15-28(37(39,40)41)19-29(16-25)38(42,43)44/h6-9,15-21,24H,4-5,10-14,22-23H2,1-3H3,(H,49,50).

What are the key properties of 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid?

4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid has a molecular weight of 746.75 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]butanoic acid is sourced from PubChem (CID 23641910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).