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

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

2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682931) has the molecular formula C31H32F3N5O6 and a molecular weight of 627.62 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name	2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID	142682931
Molecular Formula	C31H32F3N5O6
Molecular Weight	627.62 g/mol
Exact Mass	627.23
IUPAC Name	2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILES	COc1ccccc1CNc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1
InChI	InChI=1S/C31H32F3N5O6/c1-30(2,26(40)41)45-24-14-12-23(13-15-24)43-16-17-44-29-38-27(35-18-20-8-10-22(11-9-20)31(32,33)34)37-28(39-29)36-19-21-6-4-5-7-25(21)42-3/h4-15H,16-19H2,1-3H3,(H,40,41)(H2,35,36,37,38,39)
InChIKey	RWQUXQZNVKVUCL-UHFFFAOYSA-N
XLogP	5.82
TPSA	136.95 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682931) is 2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is COc1ccccc1CNc1nc(NCc2ccc(C(F)(F)F)cc2)nc(OCCOc2ccc(OC(C)(C)C(=O)O)cc2)n1.

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

The InChIKey is RWQUXQZNVKVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O6/c1-30(2,26(40)41)45-24-14-12-23(13-15-24)43-16-17-44-29-38-27(35-18-20-8-10-22(11-9-20)31(32,33)34)37-28(39-29)36-19-21-6-4-5-7-25(21)42-3/h4-15H,16-19H2,1-3H3,(H,40,41)(H2,35,36,37,38,39).

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

2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 627.62 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[(2-methoxyphenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).