6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one

C25H19F3N2O3 — CID 158378259

IUPAC6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCc1cc(-c2cccc(Cn3cnc4ccc(C(=O)CO)cc4c3=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N2O3/c1-15-7-19(10-20(8-15)25(26,27)28)17-4-2-3-16(9-17)12-30-14-29-22-6-5-18(23(32)13-31)11-21(22)24(30)33/h2-11,14,31H,12-13H2,1H3
InChIKeyHWQBSNLPNGHMHO-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.61
Rot. Bonds5

About 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one

6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one (PubChem CID 158378259) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one
PubChem CID158378259
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one
SMILESCc1cc(-c2cccc(Cn3cnc4ccc(C(=O)CO)cc4c3=O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N2O3/c1-15-7-19(10-20(8-15)25(26,27)28)17-4-2-3-16(9-17)12-30-14-29-22-6-5-18(23(32)13-31)11-21(22)24(30)33/h2-11,14,31H,12-13H2,1H3
InChIKeyHWQBSNLPNGHMHO-UHFFFAOYSA-N
XLogP4.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-hydroxyacetyl)-3-[[3-(2-methylphenyl)phenyl]methyl]quinazolin-4-one
CID 158311258
6-(2-hydroxyacetyl)-3-[[3-(3-propan-2-ylphenyl)phenyl]methyl]quinazolin-4-one
CID 159750510
3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 4809358
3-[[3-(fluoromethyl)phenyl]methyl]-N-hydroxy-4-oxoquinazoline-6-carboxamide
CID 90260365
3-[(3-phenylphenyl)methyl]quinazolin-4-one
CID 121275766
N-hydroxy-3-[2-[3-(2-methylphenyl)phenyl]ethyl]-4-oxoquinazoline-6-carboxamide
CID 87413865
N-hydroxy-4-oxo-3-[2-(3-pyridin-4-ylphenyl)ethyl]quinazoline-6-carboxamide
CID 87413146
[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methanamine
CID 129154957
6-bromo-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]quinazolin-4-one
CID 55923744
N-(furan-2-ylmethyl)-3-[(6-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 47061690
N-hydroxy-4-oxo-3-[(3-phenylmethoxyphenyl)methyl]quinazoline-6-carboxamide
CID 118901622
3-benzyl-6-hydroxy-7-methylquinazolin-4-one
CID 58824218

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one?
The IUPAC name of 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one (CID 158378259) is 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one?
The canonical SMILES for 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one is Cc1cc(-c2cccc(Cn3cnc4ccc(C(=O)CO)cc4c3=O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one?
The InChIKey is HWQBSNLPNGHMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-15-7-19(10-20(8-15)25(26,27)28)17-4-2-3-16(9-17)12-30-14-29-22-6-5-18(23(32)13-31)11-21(22)24(30)33/h2-11,14,31H,12-13H2,1H3.
What are the key properties of 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one?
6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one has a molecular weight of 452.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyacetyl)-3-[[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]methyl]quinazolin-4-one is sourced from PubChem (CID 158378259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).