tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

C25H25ClF4N4O3 — CID 118019025

IUPACtert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(C(F)(F)F)c1Cl
InChIInChI=1S/C25H25ClF4N4O3/c1-24(2,3)37-23(35)34-10-8-33(9-11-34)22-19-16(31-13-32-22)12-14(21(26)20(19)25(28,29)30)18-15(27)6-5-7-17(18)36-4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyVTVIBLZJNIVERL-UHFFFAOYSA-N
MW540.95 g/mol
LogP6.17
Rot. Bonds3

About tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118019025) has the molecular formula C25H25ClF4N4O3 and a molecular weight of 540.95 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118019025
Molecular FormulaC25H25ClF4N4O3
Molecular Weight540.95 g/mol
Exact Mass540.16
IUPAC Nametert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(C(F)(F)F)c1Cl
InChIInChI=1S/C25H25ClF4N4O3/c1-24(2,3)37-23(35)34-10-8-33(9-11-34)22-19-16(31-13-32-22)12-14(21(26)20(19)25(28,29)30)18-15(27)6-5-7-17(18)36-4/h5-7,12-13H,8-11H2,1-4H3
InChIKeyVTVIBLZJNIVERL-UHFFFAOYSA-N
XLogP6.17
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118019025) is tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1cc2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2c(C(F)(F)F)c1Cl.
What is the InChIKey of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is VTVIBLZJNIVERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3/c1-24(2,3)37-23(35)34-10-8-33(9-11-34)22-19-16(31-13-32-22)12-14(21(26)20(19)25(28,29)30)18-15(27)6-5-7-17(18)36-4/h5-7,12-13H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 540.95 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118019025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).