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

C31H29F6N5O5 — CID 142682929

IUPAC2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C31H29F6N5O5/c1-19(26(43)44)47-25-13-11-24(12-14-25)45-15-2-16-46-29-41-27(38-17-20-3-7-22(8-4-20)30(32,33)34)40-28(42-29)39-18-21-5-9-23(10-6-21)31(35,36)37/h3-14,19H,2,15-18H2,1H3,(H,43,44)(H2,38,39,40,41,42)
InChIKeyDFFSUWJLSXGERC-UHFFFAOYSA-N
MW665.59 g/mol
LogP6.83
Rot. Bonds15

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

2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (PubChem CID 142682929) has the molecular formula C31H29F6N5O5 and a molecular weight of 665.59 g/mol. Its IUPAC name is 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
PubChem CID142682929
Molecular FormulaC31H29F6N5O5
Molecular Weight665.59 g/mol
Exact Mass665.21
IUPAC Name2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
SMILESCC(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C31H29F6N5O5/c1-19(26(43)44)47-25-13-11-24(12-14-25)45-15-2-16-46-29-41-27(38-17-20-3-7-22(8-4-20)30(32,33)34)40-28(42-29)39-18-21-5-9-23(10-6-21)31(35,36)37/h3-14,19H,2,15-18H2,1H3,(H,43,44)(H2,38,39,40,41,42)
InChIKeyDFFSUWJLSXGERC-UHFFFAOYSA-N
XLogP6.83
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.59
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
2-Methyl-2-[4-[3-[[4-(4-phenylpiperazin-1-yl)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
CID 142682886
2-[4-[2-[[4-[(4-Fluorophenyl)methylamino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682891
2-Methyl-2-[4-[2-[[4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
CID 142682897
2-Methyl-2-[4-[2-[[4-(thiophen-2-ylmethylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
CID 142682900
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
2-[4-[2-[[4-(Cyclopropylamino)-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682902
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
2-Methyl-2-[4-[3-[[4-piperidin-1-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
CID 142682908
2-Methyl-2-[4-[2-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]propanoic acid
CID 142682909
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
2-Methyl-2-[4-[3-[[4-morpholin-4-yl-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid
CID 142682920

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid (CID 142682929) is 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is CC(Oc1ccc(OCCCOc2nc(NCc3ccc(C(F)(F)F)cc3)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
The InChIKey is DFFSUWJLSXGERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O5/c1-19(26(43)44)47-25-13-11-24(12-14-25)45-15-2-16-46-29-41-27(38-17-20-3-7-22(8-4-20)30(32,33)34)40-28(42-29)39-18-21-5-9-23(10-6-21)31(35,36)37/h3-14,19H,2,15-18H2,1H3,(H,43,44)(H2,38,39,40,41,42).
What are the key properties of 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid?
2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid has a molecular weight of 665.59 g/mol, XLogP of 6.83, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[4,6-bis[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]propoxy]phenoxy]propanoic acid is sourced from PubChem (CID 142682929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).