2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid

C29H34F3N5O5 — CID 142682954

About 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid

2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682954) has the molecular formula C29H34F3N5O5 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid
• PubChem CID: 142682954
• Molecular Formula: C29H34F3N5O5
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CCCC3)n2)cc1)C(=O)O
• InChI: InChI=1S/C29H34F3N5O5/c1-28(2,24(38)39)42-23-14-12-22(13-15-23)40-16-5-17-41-27-36-25(35-26(37-27)34-21-6-3-4-7-21)33-18-19-8-10-20(11-9-19)29(30,31)32/h8-15,21H,3-7,16-18H2,1-2H3,(H,38,39)(H2,33,34,35,36,37)
• InChIKey: ZMMJMUICEMXSNM-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid (CID 142682954) is 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NC3CCCC3)n2)cc1)C(=O)O.

What is the InChIKey of 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?

The InChIKey is ZMMJMUICEMXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5/c1-28(2,24(38)39)42-23-14-12-22(13-15-23)40-16-5-17-41-27-36-25(35-26(37-27)34-21-6-3-4-7-21)33-18-19-8-10-20(11-9-19)29(30,31)32/h8-15,21H,3-7,16-18H2,1-2H3,(H,38,39)(H2,33,34,35,36,37).

What are the key properties of 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid?

2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 589.62 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[4-(cyclopentylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).