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

C34H35F3N4O5 — CID 122648855

About tert-butyl 4-hydroxy-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-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648855) has the molecular formula C34H35F3N4O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-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-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
• PubChem CID: 122648855
• Molecular Formula: C34H35F3N4O5
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.26
• IUPAC Name: tert-butyl 4-hydroxy-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(C4(O)CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
• InChI: InChI=1S/C34H35F3N4O5/c1-32(2,3)46-31(42)41-15-13-33(43,14-16-41)25-10-11-26(29-24(25)12-17-45-29)39-30-38-19-20-6-5-7-23(28(20)40-30)22-9-8-21(34(35,36)37)18-27(22)44-4/h5-11,18-19,43H,12-17H2,1-4H3,(H,38,39,40)
• InChIKey: IPBNSJIHPUQUAD-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-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-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648855) is tert-butyl 4-hydroxy-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-hydroxy-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-hydroxy-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(C4(O)CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12.

What is the InChIKey of tert-butyl 4-hydroxy-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 IPBNSJIHPUQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O5/c1-32(2,3)46-31(42)41-15-13-33(43,14-16-41)25-10-11-26(29-24(25)12-17-45-29)39-30-38-19-20-6-5-7-23(28(20)40-30)22-9-8-21(34(35,36)37)18-27(22)44-4/h5-11,18-19,43H,12-17H2,1-4H3,(H,38,39,40).

What are the key properties of tert-butyl 4-hydroxy-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-hydroxy-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 636.67 g/mol, XLogP of 7.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-hydroxy-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 122648855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).