tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

C33H34F4N4O5 — CID 69336068

About tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate

tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (PubChem CID 69336068) has the molecular formula C33H34F4N4O5 and a molecular weight of 642.65 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
• PubChem CID: 69336068
• Molecular Formula: C33H34F4N4O5
• Molecular Weight: 642.65 g/mol
• Exact Mass: 642.25
• IUPAC Name: tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
• SMILES: COC(=O)Oc1ccc2c(c1)C(CC(=O)OC(C)(C)C)N(c1cccc(C(F)(F)F)c1)C(N1CCN(c3ccc(F)cc3)CC1)=N2
• InChI: InChI=1S/C33H34F4N4O5/c1-32(2,3)46-29(42)20-28-26-19-25(45-31(43)44-4)12-13-27(26)38-30(41(28)24-7-5-6-21(18-24)33(35,36)37)40-16-14-39(15-17-40)23-10-8-22(34)9-11-23/h5-13,18-19,28H,14-17,20H2,1-4H3
• InChIKey: NIAOLYCVUPJQMM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.65
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate (CID 69336068) is tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is COC(=O)Oc1ccc2c(c1)C(CC(=O)OC(C)(C)C)N(c1cccc(C(F)(F)F)c1)C(N1CCN(c3ccc(F)cc3)CC1)=N2.

What is the InChIKey of tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

The InChIKey is NIAOLYCVUPJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N4O5/c1-32(2,3)46-29(42)20-28-26-19-25(45-31(43)44-4)12-13-27(26)38-30(41(28)24-7-5-6-21(18-24)33(35,36)37)40-16-14-39(15-17-40)23-10-8-22(34)9-11-23/h5-13,18-19,28H,14-17,20H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate?

tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate has a molecular weight of 642.65 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate is sourced from PubChem (CID 69336068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).