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

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

2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (PubChem CID 142682905) has the molecular formula C30H27F6N5O5 and a molecular weight of 651.56 g/mol. Its IUPAC name is 2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name	2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
PubChem CID	142682905
Molecular Formula	C30H27F6N5O5
Molecular Weight	651.56 g/mol
Exact Mass	651.19
IUPAC Name	2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
SMILES	CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(Nc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChI	InChI=1S/C30H27F6N5O5/c1-28(2,24(42)43)46-23-13-11-22(12-14-23)44-15-16-45-27-40-25(37-17-18-3-5-19(6-4-18)29(31,32)33)39-26(41-27)38-21-9-7-20(8-10-21)30(34,35)36/h3-14H,15-17H2,1-2H3,(H,42,43)(H2,37,38,39,40,41)
InChIKey	HPGWCZVENSGDFY-UHFFFAOYSA-N
XLogP	6.96
TPSA	127.72 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.56
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid (CID 142682905) is 2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(Nc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O.

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

The InChIKey is HPGWCZVENSGDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O5/c1-28(2,24(42)43)46-23-13-11-22(12-14-23)44-15-16-45-27-40-25(37-17-18-3-5-19(6-4-18)29(31,32)33)39-26(41-27)38-21-9-7-20(8-10-21)30(34,35)36/h3-14H,15-17H2,1-2H3,(H,42,43)(H2,37,38,39,40,41).

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

2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid has a molecular weight of 651.56 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[2-[[4-[4-(trifluoromethyl)anilino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).