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

C19H13ClF3N3O3 — CID 136964694

IUPAC[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C19H13ClF3N3O3/c1-10(27)29-9-11-2-7-15(20)14(8-11)17-24-16(25-18(28)26-17)12-3-5-13(6-4-12)19(21,22)23/h2-8H,9H2,1H3,(H,24,25,26,28)
InChIKeyRRJGEAWVNOBPSC-UHFFFAOYSA-N
MW423.78 g/mol
LogP4.23
Rot. Bonds4

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

[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate (PubChem CID 136964694) has the molecular formula C19H13ClF3N3O3 and a molecular weight of 423.78 g/mol. Its IUPAC name is [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
PubChem CID136964694
Molecular FormulaC19H13ClF3N3O3
Molecular Weight423.78 g/mol
Exact Mass423.06
IUPAC Name[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1
InChIInChI=1S/C19H13ClF3N3O3/c1-10(27)29-9-11-2-7-15(20)14(8-11)17-24-16(25-18(28)26-17)12-3-5-13(6-4-12)19(21,22)23/h2-8H,9H2,1H3,(H,24,25,26,28)
InChIKeyRRJGEAWVNOBPSC-UHFFFAOYSA-N
XLogP4.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-chloro-5-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964681
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 167305122
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl]cyclopentanesulfonamide
CID 136964943
6-[2-chloro-5-(4,4-dimethyl-3-oxopentyl)phenyl]-4-(4-propan-2-ylphenyl)-1H-1,3,5-triazin-2-one
CID 159268011
4-methyl-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]benzoic acid
CID 136964683
[2-chloro-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl acetate
CID 151692476
6-[2-chloro-5-(5,5-difluoro-4,4-dimethyl-3-oxohexyl)phenyl]-4-(3-chloro-4-methylphenyl)-1H-1,3,5-triazin-2-one
CID 157459232
N-[[4-chloro-3-[4-(3,5-ditert-butylphenyl)-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 137159699
N-[[4-chloro-3-[4-[4-(cyclopropylmethoxy)phenyl]-6-oxo-1H-1,3,5-triazin-2-yl]phenyl]methyl]-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 136964914
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-2,2-dimethylpropanamide
CID 136964974
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-1,3,5-triazin-2-yl)phenyl]methyl]-N-methyl-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 136964752
6-(2-chloro-6-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-one
CID 136964782

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate?
The IUPAC name of [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate (CID 136964694) is [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate.
What is the SMILES notation for [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate?
The canonical SMILES for [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate is CC(=O)OCc1ccc(Cl)c(-c2nc(-c3ccc(C(F)(F)F)cc3)nc(=O)[nH]2)c1.
What is the InChIKey of [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate?
The InChIKey is RRJGEAWVNOBPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3/c1-10(27)29-9-11-2-7-15(20)14(8-11)17-24-16(25-18(28)26-17)12-3-5-13(6-4-12)19(21,22)23/h2-8H,9H2,1H3,(H,24,25,26,28).
What are the key properties of [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate?
[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate has a molecular weight of 423.78 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-1,3,5-triazin-2-yl]phenyl]methyl acetate is sourced from PubChem (CID 136964694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).