2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid

C25H19FN4O3 — CID 175714440

IUPAC2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Nc2nc(-c3ccc(F)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H19FN4O3/c1-15(24(31)32)16-5-11-20(12-6-16)27-25-29-22(17-3-9-19(26)10-4-17)28-23(30-25)18-7-13-21(33-2)14-8-18/h3-14H,1H2,2H3,(H,31,32)(H,27,28,29,30)
InChIKeyYGGVVVXBDCUOQB-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.19
Rot. Bonds7

About 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid

2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid (PubChem CID 175714440) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
PubChem CID175714440
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(Nc2nc(-c3ccc(F)cc3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H19FN4O3/c1-15(24(31)32)16-5-11-20(12-6-16)27-25-29-22(17-3-9-19(26)10-4-17)28-23(30-25)18-7-13-21(33-2)14-8-18/h3-14H,1H2,2H3,(H,31,32)(H,27,28,29,30)
InChIKeyYGGVVVXBDCUOQB-UHFFFAOYSA-N
XLogP5.19
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid (CID 175714440) is 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(Nc2nc(-c3ccc(F)cc3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
The InChIKey is YGGVVVXBDCUOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-15(24(31)32)16-5-11-20(12-6-16)27-25-29-22(17-3-9-19(26)10-4-17)28-23(30-25)18-7-13-21(33-2)14-8-18/h3-14H,1H2,2H3,(H,31,32)(H,27,28,29,30).
What are the key properties of 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid?
2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid has a molecular weight of 442.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175714440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).