tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

C25H25BrClF3N4O3 — CID 153278683

IUPACtert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(F)(F)F)c2cc(Br)c(Cl)cc12
InChIInChI=1S/C25H25BrClF3N4O3/c1-14-13-32(23(36)37-24(2,3)4)9-10-33(14)21-15-11-18(27)17(26)12-20(15)34(22(35)31-21)19-8-6-5-7-16(19)25(28,29)30/h5-8,11-12,14H,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyPFMGTHXOIOKNHX-AWEZNQCLSA-N
MW601.85 g/mol
LogP6.27
Rot. Bonds2

About tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 153278683) has the molecular formula C25H25BrClF3N4O3 and a molecular weight of 601.85 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID153278683
Molecular FormulaC25H25BrClF3N4O3
Molecular Weight601.85 g/mol
Exact Mass600.08
IUPAC Nametert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(F)(F)F)c2cc(Br)c(Cl)cc12
InChIInChI=1S/C25H25BrClF3N4O3/c1-14-13-32(23(36)37-24(2,3)4)9-10-33(14)21-15-11-18(27)17(26)12-20(15)34(22(35)31-21)19-8-6-5-7-16(19)25(28,29)30/h5-8,11-12,14H,9-10,13H2,1-4H3/t14-/m0/s1
InChIKeyPFMGTHXOIOKNHX-AWEZNQCLSA-N
XLogP6.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.85
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 153278683) is tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(=O)n(-c2ccccc2C(F)(F)F)c2cc(Br)c(Cl)cc12.
What is the InChIKey of tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PFMGTHXOIOKNHX-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H25BrClF3N4O3/c1-14-13-32(23(36)37-24(2,3)4)9-10-33(14)21-15-11-18(27)17(26)12-20(15)34(22(35)31-21)19-8-6-5-7-16(19)25(28,29)30/h5-8,11-12,14H,9-10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 601.85 g/mol, XLogP of 6.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-bromo-6-chloro-2-oxo-1-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 153278683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).