tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate

C22H20F5N3O3 — CID 90238300

IUPACtert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2c(C(F)(F)F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F5N3O3/c1-5-29(20(32)33-21(2,3)4)19-28-17-15(7-6-8-16(17)22(25,26)27)18(31)30(19)14-10-12(23)9-13(24)11-14/h6-11H,5H2,1-4H3
InChIKeyBNHKDJQYNVLUDA-UHFFFAOYSA-N
MW469.41 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate

tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate (PubChem CID 90238300) has the molecular formula C22H20F5N3O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate
PubChem CID90238300
Molecular FormulaC22H20F5N3O3
Molecular Weight469.41 g/mol
Exact Mass469.14
IUPAC Nametert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1nc2c(C(F)(F)F)cccc2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C22H20F5N3O3/c1-5-29(20(32)33-21(2,3)4)19-28-17-15(7-6-8-16(17)22(25,26)27)18(31)30(19)14-10-12(23)9-13(24)11-14/h6-11H,5H2,1-4H3
InChIKeyBNHKDJQYNVLUDA-UHFFFAOYSA-N
XLogP5.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.41
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate (CID 90238300) is tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1nc2c(C(F)(F)F)cccc2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate?
The InChIKey is BNHKDJQYNVLUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N3O3/c1-5-29(20(32)33-21(2,3)4)19-28-17-15(7-6-8-16(17)22(25,26)27)18(31)30(19)14-10-12(23)9-13(24)11-14/h6-11H,5H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate?
tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate has a molecular weight of 469.41 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,5-difluorophenyl)-4-oxo-8-(trifluoromethyl)quinazolin-2-yl]-N-ethylcarbamate is sourced from PubChem (CID 90238300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).