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

C30H29F4N5O5 — CID 142682936

IUPAC2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(F)cc3)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C30H29F4N5O5/c1-29(2,25(40)41)44-24-13-11-23(12-14-24)42-15-16-43-28-38-26(35-17-19-3-7-21(8-4-19)30(32,33)34)37-27(39-28)36-18-20-5-9-22(31)10-6-20/h3-14H,15-18H2,1-2H3,(H,40,41)(H2,35,36,37,38,39)
InChIKeyDQMFSXQZDYFCDD-UHFFFAOYSA-N
MW615.58 g/mol
LogP5.95
Rot. Bonds14

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

2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (PubChem CID 142682936) has the molecular formula C30H29F4N5O5 and a molecular weight of 615.58 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
PubChem CID142682936
Molecular FormulaC30H29F4N5O5
Molecular Weight615.58 g/mol
Exact Mass615.21
IUPAC Name2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(F)cc3)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O
InChIInChI=1S/C30H29F4N5O5/c1-29(2,25(40)41)44-24-13-11-23(12-14-24)42-15-16-43-28-38-26(35-17-19-3-7-21(8-4-19)30(32,33)34)37-27(39-28)36-18-20-5-9-22(31)10-6-20/h3-14H,15-18H2,1-2H3,(H,40,41)(H2,35,36,37,38,39)
InChIKeyDQMFSXQZDYFCDD-UHFFFAOYSA-N
XLogP5.95
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 55.95
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-[(4-fluorophenyl)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-[(2,5-difluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682915
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
2-(4-fluorophenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052645
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-[[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 10116561
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
6-ethoxy-2-N-[(4-fluorophenyl)methyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80777450
2-methyl-2-[4-[2-[[2-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]amino]-2-oxoethyl]phenoxy]propanoic acid
CID 11305970
2-methyl-2-[4-[2-[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]ethoxy]phenoxy]propanoic acid
CID 11329192
2-[4-[2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid
CID 142682919
2-[3-[[4-[(3,5-difluorophenyl)methoxy]phenyl]methylamino]phenoxy]-2-methylpropanoic acid
CID 139501077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid (CID 142682936) is 2-[4-[2-[[4-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCOc2nc(NCc3ccc(F)cc3)nc(NCc3ccc(C(F)(F)F)cc3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
The InChIKey is DQMFSXQZDYFCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O5/c1-29(2,25(40)41)44-24-13-11-23(12-14-24)42-15-16-43-28-38-26(35-17-19-3-7-21(8-4-19)30(32,33)34)37-27(39-28)36-18-20-5-9-22(31)10-6-20/h3-14H,15-18H2,1-2H3,(H,40,41)(H2,35,36,37,38,39).
What are the key properties of 2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[[4-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid has a molecular weight of 615.58 g/mol, XLogP of 5.95, 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-[(4-fluorophenyl)methylamino]-6-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,5-triazin-2-yl]oxy]ethoxy]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142682936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).