2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid

C27H32F3N5O5 — CID 142682901

About 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid

2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (PubChem CID 142682901) has the molecular formula C27H32F3N5O5 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
• PubChem CID: 142682901
• Molecular Formula: C27H32F3N5O5
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
• SMILES: CC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
• InChI: InChI=1S/C27H32F3N5O5/c1-17(2)32-24-33-23(31-16-18-6-8-19(9-7-18)27(28,29)30)34-25(35-24)39-15-5-14-38-20-10-12-21(13-11-20)40-26(3,4)22(36)37/h6-13,17H,5,14-16H2,1-4H3,(H,36,37)(H2,31,32,33,34,35)
• InChIKey: GLCMKHUVYNIZKD-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 127.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	5.41
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-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (CID 142682901) is 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is CC(C)Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

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

The InChIKey is GLCMKHUVYNIZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O5/c1-17(2)32-24-33-23(31-16-18-6-8-19(9-7-18)27(28,29)30)34-25(35-24)39-15-5-14-38-20-10-12-21(13-11-20)40-26(3,4)22(36)37/h6-13,17H,5,14-16H2,1-4H3,(H,36,37)(H2,31,32,33,34,35).

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

2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid has a molecular weight of 563.58 g/mol, XLogP of 5.41, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-[[4-(propan-2-ylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).