tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

C24H23F5N4O2 — CID 118019187

IUPACtert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C24H23F5N4O2/c1-23(2,3)35-22(34)33-10-8-32(9-11-33)21-15-12-16(24(27,28)29)18(14-6-4-5-7-17(14)25)19(26)20(15)30-13-31-21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyNILAWSVREDSCCZ-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.65
Rot. Bonds2

About tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118019187) has the molecular formula C24H23F5N4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118019187
Molecular FormulaC24H23F5N4O2
Molecular Weight494.46 g/mol
Exact Mass494.17
IUPAC Nametert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C24H23F5N4O2/c1-23(2,3)35-22(34)33-10-8-32(9-11-33)21-15-12-16(24(27,28)29)18(14-6-4-5-7-17(14)25)19(26)20(15)30-13-31-21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyNILAWSVREDSCCZ-UHFFFAOYSA-N
XLogP5.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118019187) is tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is NILAWSVREDSCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O2/c1-23(2,3)35-22(34)33-10-8-32(9-11-33)21-15-12-16(24(27,28)29)18(14-6-4-5-7-17(14)25)19(26)20(15)30-13-31-21/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 494.46 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118019187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).