tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

C34H35F3N4O4 — CID 122648747

About tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648747) has the molecular formula C34H35F3N4O4 and a molecular weight of 620.67 g/mol. Its IUPAC name is tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
• PubChem CID: 122648747
• Molecular Formula: C34H35F3N4O4
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.26
• IUPAC Name: tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
• SMILES: COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
• InChI: InChI=1S/C34H35F3N4O4/c1-33(2,3)45-32(42)41-15-12-20(13-16-41)23-10-11-27(30-26(23)14-17-44-30)39-31-38-19-21-6-5-7-25(29(21)40-31)24-9-8-22(34(35,36)37)18-28(24)43-4/h5-11,18-20H,12-17H2,1-4H3,(H,38,39,40)
• InChIKey: UYNMZNQIEPRENZ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648747) is tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.

What is the InChIKey of tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?

The InChIKey is UYNMZNQIEPRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O4/c1-33(2,3)45-32(42)41-15-12-20(13-16-41)23-10-11-27(30-26(23)14-17-44-30)39-31-38-19-21-6-5-7-25(29(21)40-31)24-9-8-22(34(35,36)37)18-28(24)43-4/h5-11,18-20H,12-17H2,1-4H3,(H,38,39,40).

What are the key properties of tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 620.67 g/mol, XLogP of 8.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).