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

C30H28F5N5O5 — CID 142682915

IUPAC2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cc(F)ccc3F)n2)cc1)C(=O)O
InChIInChI=1S/C30H28F5N5O5/c1-29(2,25(41)42)45-23-10-8-22(9-11-23)43-13-14-44-28-39-26(36-16-18-3-5-20(6-4-18)30(33,34)35)38-27(40-28)37-17-19-15-21(31)7-12-24(19)32/h3-12,15H,13-14,16-17H2,1-2H3,(H,41,42)(H2,36,37,38,39,40)
InChIKeyICBZBAYWJPIWLS-UHFFFAOYSA-N
MW633.57 g/mol
LogP6.09
Rot. Bonds14

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

2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682915) has the molecular formula C30H28F5N5O5 and a molecular weight of 633.57 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682915
Molecular FormulaC30H28F5N5O5
Molecular Weight633.57 g/mol
Exact Mass633.20
IUPAC Name2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cc(F)ccc3F)n2)cc1)C(=O)O
InChIInChI=1S/C30H28F5N5O5/c1-29(2,25(41)42)45-23-10-8-22(9-11-23)43-13-14-44-28-39-26(36-16-18-3-5-20(6-4-18)30(33,34)35)38-27(40-28)37-17-19-15-21(31)7-12-24(19)32/h3-12,15H,13-14,16-17H2,1-2H3,(H,41,42)(H2,36,37,38,39,40)
InChIKeyICBZBAYWJPIWLS-UHFFFAOYSA-N
XLogP6.09
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682936
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
2-N-[(2-fluorophenyl)methyl]-4-N-[(4-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58039396
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
2-methyl-2-[4-[3-[2-methyl-5-[4-(trifluoromethyl)phenyl]furan-3-yl]propoxy]phenoxy]propanoic acid
CID 23074271
2-methyl-2-[4-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 10116561
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501077
2-(4-fluorophenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052645
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682915) is 2-[4-[2-[[4-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)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-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3cc(F)ccc3F)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is ICBZBAYWJPIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N5O5/c1-29(2,25(41)42)45-23-10-8-22(9-11-23)43-13-14-44-28-39-26(36-16-18-3-5-20(6-4-18)30(33,34)35)38-27(40-28)37-17-19-15-21(31)7-12-24(19)32/h3-12,15H,13-14,16-17H2,1-2H3,(H,41,42)(H2,36,37,38,39,40).
What are the key properties of 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 633.57 g/mol, XLogP of 6.09, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).