[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate

C21H18F3N3O4 — CID 33486199

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
SMILESCc1cccc2c(=O)n(CCC(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cnc12
InChIInChI=1S/C21H18F3N3O4/c1-13-5-4-6-14-19(13)25-12-27(20(14)30)10-9-18(29)31-11-17(28)26-16-8-3-2-7-15(16)21(22,23)24/h2-8,12H,9-11H2,1H3,(H,26,28)
InChIKeyAPOORSHYFOVPDX-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.30
Rot. Bonds6

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate (PubChem CID 33486199) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
PubChem CID33486199
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
SMILESCc1cccc2c(=O)n(CCC(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cnc12
InChIInChI=1S/C21H18F3N3O4/c1-13-5-4-6-14-19(13)25-12-27(20(14)30)10-9-18(29)31-11-17(28)26-16-8-3-2-7-15(16)21(22,23)24/h2-8,12H,9-11H2,1H3,(H,26,28)
InChIKeyAPOORSHYFOVPDX-UHFFFAOYSA-N
XLogP3.30
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
CID 33486113
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate
CID 33486051
3-(4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4870595
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 55788086
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33357986
N-(2,3-dichlorophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147913
3-(8-methyl-4-oxoquinazolin-3-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55613906
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 34717885
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 60524613
N-(3-chloro-2-fluorophenyl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 35860309
N-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 43066804
N-(2-methoxyphenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 17397655

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate (CID 33486199) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate is Cc1cccc2c(=O)n(CCC(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cnc12.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
The InChIKey is APOORSHYFOVPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-13-5-4-6-14-19(13)25-12-27(20(14)30)10-9-18(29)31-11-17(28)26-16-8-3-2-7-15(16)21(22,23)24/h2-8,12H,9-11H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate has a molecular weight of 433.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(8-methyl-4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 33486199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).