2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid

C24H26FN7O4 — CID 90773041

IUPAC2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C/N=N/c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIInChI=1S/C24H26FN7O4/c1-35-20-13-16(5-10-19(20)36-15-21(33)34)14-26-31-23-28-22(27-18-8-6-17(25)7-9-18)29-24(30-23)32-11-3-2-4-12-32/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,33,34)(H,27,28,29,30)/b31-26+
InChIKeyFTZXMTRXHPMUED-GKPLWNPISA-N
MW495.52 g/mol
LogP4.50
Rot. Bonds10

About 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 90773041) has the molecular formula C24H26FN7O4 and a molecular weight of 495.52 g/mol. Its IUPAC name is 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID90773041
Molecular FormulaC24H26FN7O4
Molecular Weight495.52 g/mol
Exact Mass495.20
IUPAC Name2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(C/N=N/c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O
InChIInChI=1S/C24H26FN7O4/c1-35-20-13-16(5-10-19(20)36-15-21(33)34)14-26-31-23-28-22(27-18-8-6-17(25)7-9-18)29-24(30-23)32-11-3-2-4-12-32/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,33,34)(H,27,28,29,30)/b31-26+
InChIKeyFTZXMTRXHPMUED-GKPLWNPISA-N
XLogP4.50
TPSA134.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

{2-ethoxy-4-[(E)-{2-[4-(phenylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]phenoxy}acetic acid
CID 9637100
{4-[(E)-{2-[4-(phenylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]phenoxy}acetic acid
CID 9605854
{2-methoxy-4-[(E)-{2-[4-(phenylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]phenoxy}acetic acid
CID 9648735
{4-[(E)-(2-{4-[(4-fluorophenyl)amino]-6-(piperidin-1-yl)-1,3,5-triazin-2-yl}hydrazinylidene)methyl]-2-methoxyphenoxy}acetic acid
CID 9600430
2-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 5757316
3-Ethoxy-4-hydroxy-5-iodobenzaldehyde [4-[(4-fluorophenyl)amino]-6-(1-piperidinyl)-1,3,5-triazin-2-yl]hydrazone
CID 135470855
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177417
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177492
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(4-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177578
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(3-hydroxypiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177579
2-Ethoxy-3-[4-[2-[[4-(4-fluoroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177580
2-Ethoxy-3-[4-[2-[[4-(4-ethylpiperazin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid
CID 25177582

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid (CID 90773041) is 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(C/N=N/c2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is FTZXMTRXHPMUED-GKPLWNPISA-N. The full InChI is InChI=1S/C24H26FN7O4/c1-35-20-13-16(5-10-19(20)36-15-21(33)34)14-26-31-23-28-22(27-18-8-6-17(25)7-9-18)29-24(30-23)32-11-3-2-4-12-32/h5-10,13H,2-4,11-12,14-15H2,1H3,(H,33,34)(H,27,28,29,30)/b31-26+.
What are the key properties of 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 495.52 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]diazenyl]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 90773041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).