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

C14H12ClF3N4O2 — CID 118010492

IUPAC4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C14H12ClF3N4O2/c15-10-6-11-8(5-9(10)14(16,17)18)12(20-7-19-11)21-1-3-22(4-2-21)13(23)24/h5-7H,1-4H2,(H,23,24)
InChIKeyXEXUUSHYUQRLMA-UHFFFAOYSA-N
MW360.72 g/mol
LogP3.10
Rot. Bonds1

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

4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010492) has the molecular formula C14H12ClF3N4O2 and a molecular weight of 360.72 g/mol. Its IUPAC name is 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010492
Molecular FormulaC14H12ClF3N4O2
Molecular Weight360.72 g/mol
Exact Mass360.06
IUPAC Name4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C14H12ClF3N4O2/c15-10-6-11-8(5-9(10)14(16,17)18)12(20-7-19-11)21-1-3-22(4-2-21)13(23)24/h5-7H,1-4H2,(H,23,24)
InChIKeyXEXUUSHYUQRLMA-UHFFFAOYSA-N
XLogP3.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010492) is 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is XEXUUSHYUQRLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O2/c15-10-6-11-8(5-9(10)14(16,17)18)12(20-7-19-11)21-1-3-22(4-2-21)13(23)24/h5-7H,1-4H2,(H,23,24).
What are the key properties of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 360.72 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).