2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid

C18H11ClF3N3O3 — CID 136964692

IUPAC2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H11ClF3N3O3/c19-13-6-1-9(8-14(26)27)7-12(13)16-23-15(24-17(28)25-16)10-2-4-11(5-3-10)18(20,21)22/h1-7H,8H2,(H,26,27)(H,23,24,25,28)
InChIKeyZVDXHUNEVJPWQI-UHFFFAOYSA-N
MW409.75 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid

2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid (PubChem CID 136964692) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid
PubChem CID136964692
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC Name2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C18H11ClF3N3O3/c19-13-6-1-9(8-14(26)27)7-12(13)16-23-15(24-17(28)25-16)10-2-4-11(5-3-10)18(20,21)22/h1-7H,8H2,(H,26,27)(H,23,24,25,28)
InChIKeyZVDXHUNEVJPWQI-UHFFFAOYSA-N
XLogP3.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid (CID 136964692) is 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid?
The InChIKey is ZVDXHUNEVJPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c19-13-6-1-9(8-14(26)27)7-12(13)16-23-15(24-17(28)25-16)10-2-4-11(5-3-10)18(20,21)22/h1-7H,8H2,(H,26,27)(H,23,24,25,28).
What are the key properties of 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid?
2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid has a molecular weight of 409.75 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]acetic acid is sourced from PubChem (CID 136964692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).