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

C39H42F6N4O5 — CID 25217602

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

5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid (PubChem CID 25217602) has the molecular formula C39H42F6N4O5 and a molecular weight of 760.78 g/mol. Its IUPAC name is 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid
• PubChem CID: 25217602
• Molecular Formula: C39H42F6N4O5
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.31
• IUPAC Name: 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(OCCCCC(=O)O)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C39H42F6N4O5/c1-25(2)27-7-10-35(52-3)34(19-27)33-9-8-32(54-13-5-4-6-36(50)51)18-28(33)24-49(37-46-21-31(22-47-37)48-11-14-53-15-12-48)23-26-16-29(38(40,41)42)20-30(17-26)39(43,44)45/h7-10,16-22,25H,4-6,11-15,23-24H2,1-3H3,(H,50,51)
• InChIKey: PLZRIDWXDXKKTE-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	8.99
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 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid?

The IUPAC name of 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid (CID 25217602) is 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid.

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

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

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

The InChIKey is PLZRIDWXDXKKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F6N4O5/c1-25(2)27-7-10-35(52-3)34(19-27)33-9-8-32(54-13-5-4-6-36(50)51)18-28(33)24-49(37-46-21-31(22-47-37)48-11-14-53-15-12-48)23-26-16-29(38(40,41)42)20-30(17-26)39(43,44)45/h7-10,16-22,25H,4-6,11-15,23-24H2,1-3H3,(H,50,51).

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

5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid has a molecular weight of 760.78 g/mol, XLogP of 8.99, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(2-methoxy-5-propan-2-ylphenyl)phenoxy]pentanoic acid is sourced from PubChem (CID 25217602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).