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

C35H37F3N4O4 — CID 122648891

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

tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (PubChem CID 122648891) has the molecular formula C35H37F3N4O4 and a molecular weight of 634.70 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
• PubChem CID: 122648891
• Molecular Formula: C35H37F3N4O4
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.28
• IUPAC Name: tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-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)c4c3O[C@H](C)C4)nc12
• InChI: InChI=1S/C35H37F3N4O4/c1-20-17-27-24(21-13-15-42(16-14-21)33(43)46-34(2,3)4)11-12-28(31(27)45-20)40-32-39-19-22-7-6-8-26(30(22)41-32)25-10-9-23(35(36,37)38)18-29(25)44-5/h6-12,18-21H,13-17H2,1-5H3,(H,39,40,41)/t20-/m1/s1
• InChIKey: ZIZYXLDJMHPDFB-HXUWFJFHSA-N
• XLogP: 8.51
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate (CID 122648891) is tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-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)c4c3O[C@H](C)C4)nc12.

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

The InChIKey is ZIZYXLDJMHPDFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C35H37F3N4O4/c1-20-17-27-24(21-13-15-42(16-14-21)33(43)46-34(2,3)4)11-12-28(31(27)45-20)40-32-39-19-22-7-6-8-26(30(22)41-32)25-10-9-23(35(36,37)38)18-29(25)44-5/h6-12,18-21H,13-17H2,1-5H3,(H,39,40,41)/t20-/m1/s1.

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

tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate has a molecular weight of 634.70 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2R)-7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122648891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).