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

C18H20ClF3N4O2 — CID 118019185

IUPACtert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H20ClF3N4O2/c1-17(2,3)28-16(27)26-6-4-25(5-7-26)15-11-8-12(18(20,21)22)13(19)9-14(11)23-10-24-15/h8-10H,4-7H2,1-3H3
InChIKeyYTXZZWUJWLCCDD-UHFFFAOYSA-N
MW416.83 g/mol
LogP4.36
Rot. Bonds1

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

tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118019185) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118019185
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Nametert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C18H20ClF3N4O2/c1-17(2,3)28-16(27)26-6-4-25(5-7-26)15-11-8-12(18(20,21)22)13(19)9-14(11)23-10-24-15/h8-10H,4-7H2,1-3H3
InChIKeyYTXZZWUJWLCCDD-UHFFFAOYSA-N
XLogP4.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 54.36
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-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118019185) is tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is YTXZZWUJWLCCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-17(2,3)28-16(27)26-6-4-25(5-7-26)15-11-8-12(18(20,21)22)13(19)9-14(11)23-10-24-15/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 416.83 g/mol, XLogP of 4.36, 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-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118019185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).