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

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

2-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (PubChem CID 142682880) has the molecular formula C29H30F3N5O5S and a molecular weight of 617.65 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-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-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
PubChem CID	142682880
Molecular Formula	C29H30F3N5O5S
Molecular Weight	617.65 g/mol
Exact Mass	617.19
IUPAC Name	2-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
SMILES	CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cccs3)n2)cc1)C(=O)O
InChI	InChI=1S/C29H30F3N5O5S/c1-28(2,24(38)39)42-22-12-10-21(11-13-22)40-14-4-15-41-27-36-25(35-26(37-27)34-18-23-5-3-16-43-23)33-17-19-6-8-20(9-7-19)29(30,31)32/h3,5-13,16H,4,14-15,17-18H2,1-2H3,(H,38,39)(H2,33,34,35,36,37)
InChIKey	QHJUNECCTQLJRX-UHFFFAOYSA-N
XLogP	6.27
TPSA	127.72 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	6.27
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-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-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-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (CID 142682880) is 2-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-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-(thiophen-2-ylmethylamino)-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-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is CC(C)(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cccs3)n2)cc1)C(=O)O.

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

The InChIKey is QHJUNECCTQLJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O5S/c1-28(2,24(38)39)42-22-12-10-21(11-13-22)40-14-4-15-41-27-36-25(35-26(37-27)34-18-23-5-3-16-43-23)33-17-19-6-8-20(9-7-19)29(30,31)32/h3,5-13,16H,4,14-15,17-18H2,1-2H3,(H,38,39)(H2,33,34,35,36,37).

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

2-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid has a molecular weight of 617.65 g/mol, XLogP of 6.27, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).