tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

C18H19ClF4N4O2 — CID 118019202

IUPACtert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H19ClF4N4O2/c1-17(2,3)29-16(28)27-6-4-26(5-7-27)15-10-8-11(18(21,22)23)12(19)13(20)14(10)24-9-25-15/h8-9H,4-7H2,1-3H3
InChIKeyKSORZMLAQDSQCU-UHFFFAOYSA-N
MW434.82 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118019202) has the molecular formula C18H19ClF4N4O2 and a molecular weight of 434.82 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118019202
Molecular FormulaC18H19ClF4N4O2
Molecular Weight434.82 g/mol
Exact Mass434.11
IUPAC Nametert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H19ClF4N4O2/c1-17(2,3)29-16(28)27-6-4-26(5-7-27)15-10-8-11(18(21,22)23)12(19)13(20)14(10)24-9-25-15/h8-9H,4-7H2,1-3H3
InChIKeyKSORZMLAQDSQCU-UHFFFAOYSA-N
XLogP4.50
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118019202) is tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Cl)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is KSORZMLAQDSQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N4O2/c1-17(2,3)29-16(28)27-6-4-26(5-7-27)15-10-8-11(18(21,22)23)12(19)13(20)14(10)24-9-25-15/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 434.82 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118019202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).