4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C20H16F4N4O2 — CID 118010678

IUPAC4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C20H16F4N4O2/c21-16-4-2-1-3-12(16)13-10-17-14(9-15(13)20(22,23)24)18(26-11-25-17)27-5-7-28(8-6-27)19(29)30/h1-4,9-11H,5-8H2,(H,29,30)
InChIKeyYKEQLRVHDLZHBQ-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.25
Rot. Bonds2

About 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010678) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010678
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C20H16F4N4O2/c21-16-4-2-1-3-12(16)13-10-17-14(9-15(13)20(22,23)24)18(26-11-25-17)27-5-7-28(8-6-27)19(29)30/h1-4,9-11H,5-8H2,(H,29,30)
InChIKeyYKEQLRVHDLZHBQ-UHFFFAOYSA-N
XLogP4.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010678) is 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is YKEQLRVHDLZHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-16-4-2-1-3-12(16)13-10-17-14(9-15(13)20(22,23)24)18(26-11-25-17)27-5-7-28(8-6-27)19(29)30/h1-4,9-11H,5-8H2,(H,29,30).
What are the key properties of 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 420.37 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).