4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid

C20H15BrClF3N4O3 — CID 146235168

IUPAC4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C20H15BrClF3N4O3/c21-13-10-16-11(9-14(13)22)17(27-5-7-28(8-6-27)19(31)32)26-18(30)29(16)15-4-2-1-3-12(15)20(23,24)25/h1-4,9-10H,5-8H2,(H,31,32)
InChIKeyOMDZGUXBWDNPPY-UHFFFAOYSA-N
MW531.72 g/mol
LogP4.62
Rot. Bonds2

About 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 146235168) has the molecular formula C20H15BrClF3N4O3 and a molecular weight of 531.72 g/mol. Its IUPAC name is 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID146235168
Molecular FormulaC20H15BrClF3N4O3
Molecular Weight531.72 g/mol
Exact Mass530.00
IUPAC Name4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1
InChIInChI=1S/C20H15BrClF3N4O3/c21-13-10-16-11(9-14(13)22)17(27-5-7-28(8-6-27)19(31)32)26-18(30)29(16)15-4-2-1-3-12(15)20(23,24)25/h1-4,9-10H,5-8H2,(H,31,32)
InChIKeyOMDZGUXBWDNPPY-UHFFFAOYSA-N
XLogP4.62
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid (CID 146235168) is 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2nc(=O)n(-c3ccccc3C(F)(F)F)c3cc(Br)c(Cl)cc23)CC1.
What is the InChIKey of 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is OMDZGUXBWDNPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClF3N4O3/c21-13-10-16-11(9-14(13)22)17(27-5-7-28(8-6-27)19(31)32)26-18(30)29(16)15-4-2-1-3-12(15)20(23,24)25/h1-4,9-10H,5-8H2,(H,31,32).
What are the key properties of 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 531.72 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146235168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).