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

C24H24F4N4O2 — CID 118011155

IUPACtert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-10-8-31(9-11-32)21-17-12-18(24(26,27)28)16(13-20(17)29-14-30-21)15-6-4-5-7-19(15)25/h4-7,12-14H,8-11H2,1-3H3
InChIKeyMFKLRUIDFZLKKD-UHFFFAOYSA-N
MW476.47 g/mol
LogP5.51
Rot. Bonds2

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

tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118011155) has the molecular formula C24H24F4N4O2 and a molecular weight of 476.47 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118011155
Molecular FormulaC24H24F4N4O2
Molecular Weight476.47 g/mol
Exact Mass476.18
IUPAC Nametert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-10-8-31(9-11-32)21-17-12-18(24(26,27)28)16(13-20(17)29-14-30-21)15-6-4-5-7-19(15)25/h4-7,12-14H,8-11H2,1-3H3
InChIKeyMFKLRUIDFZLKKD-UHFFFAOYSA-N
XLogP5.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-(azetidin-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 146624950
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-[7-(difluoromethoxy)-6-fluoroquinazolin-4-yl]piperazine-1-carboxylate
CID 178126716
1-[4-[7-(2,4-difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019050
tert-butyl 4-[6-(1,1-difluoroethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 148655506
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950984
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 68737982
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-[2-(2-fluorophenyl)-4-formylphenyl]piperazine-1-carboxylate
CID 164687506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118011155) is tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is MFKLRUIDFZLKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2/c1-23(2,3)34-22(33)32-10-8-31(9-11-32)21-17-12-18(24(26,27)28)16(13-20(17)29-14-30-21)15-6-4-5-7-19(15)25/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118011155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).