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

C14H11ClF3N4O2- — CID 131743523

IUPAC4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
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)/p-1
InChIKeyXEXUUSHYUQRLMA-UHFFFAOYSA-M
MW359.72 g/mol
LogP1.77
Rot. Bonds1

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

4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 131743523) has the molecular formula C14H11ClF3N4O2- and a molecular weight of 359.72 g/mol. Its IUPAC name is 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID131743523
Molecular FormulaC14H11ClF3N4O2-
Molecular Weight359.72 g/mol
Exact Mass359.05
IUPAC Name4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
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)/p-1
InChIKeyXEXUUSHYUQRLMA-UHFFFAOYSA-M
XLogP1.77
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 131743523) is 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate 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-carboxylate?
The InChIKey is XEXUUSHYUQRLMA-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 359.72 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 131743523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).