tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate

C22H21F4N3O3 — CID 90236940

IUPACtert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F4N3O3/c1-5-28(20(31)32-21(2,3)4)19-27-16-11-7-10-15(23)17(16)18(30)29(19)14-9-6-8-13(12-14)22(24,25)26/h6-12H,5H2,1-4H3
InChIKeyGPMGBFPRRITPPA-UHFFFAOYSA-N
MW451.42 g/mol
LogP5.30
Rot. Bonds3

About tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate

tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate (PubChem CID 90236940) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate
PubChem CID90236940
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Nametert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H21F4N3O3/c1-5-28(20(31)32-21(2,3)4)19-27-16-11-7-10-15(23)17(16)18(30)29(19)14-9-6-8-13(12-14)22(24,25)26/h6-12H,5H2,1-4H3
InChIKeyGPMGBFPRRITPPA-UHFFFAOYSA-N
XLogP5.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-N-ethylcarbamate
CID 90237129
tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate
CID 90237625
tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate
CID 90238300
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
2,4-diamino-6-[[5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]-ethylamino]pyrimidine-5-carbonitrile
CID 90238786
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)anilino]acetic acid
CID 69067890
[(2S)-2-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)-3,3-dimethylbutan-2-yl] carbamate
CID 122655078
[(1R)-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl] acetate
CID 121455170
tert-butyl N-[2-[3-(3-cyano-5-fluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236975
tert-butyl 6-chloro-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 172798309

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate (CID 90236940) is tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate is CCN(C(=O)OC(C)(C)C)c1nc2cccc(F)c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate?
The InChIKey is GPMGBFPRRITPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-5-28(20(31)32-21(2,3)4)19-27-16-11-7-10-15(23)17(16)18(30)29(19)14-9-6-8-13(12-14)22(24,25)26/h6-12H,5H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate?
tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate has a molecular weight of 451.42 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[5-fluoro-4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]carbamate is sourced from PubChem (CID 90236940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).