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

C35H36F3N5O5 — CID 122648838

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

tert-butyl 4-[[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 122648838) has the molecular formula C35H36F3N5O5 and a molecular weight of 663.70 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-carbonyl]amino]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-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 122648838
• Molecular Formula: C35H36F3N5O5
• Molecular Weight: 663.70 g/mol
• Exact Mass: 663.27
• IUPAC Name: tert-butyl 4-[[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carbonyl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c4c3OCC4)nc12
• InChI: InChI=1S/C35H36F3N5O5/c1-34(2,3)48-33(45)43-15-12-22(13-16-43)40-31(44)26-10-11-27(30-25(26)14-17-47-30)41-32-39-19-20-6-5-7-24(29(20)42-32)23-9-8-21(35(36,37)38)18-28(23)46-4/h5-11,18-19,22H,12-17H2,1-4H3,(H,40,44)(H,39,41,42)
• InChIKey: BYBMCKWDVWJWEX-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-carbonyl]amino]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-carbonyl]amino]piperidine-1-carboxylate (CID 122648838) is tert-butyl 4-[[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carbonyl]amino]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-carbonyl]amino]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-carbonyl]amino]piperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCN(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-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is BYBMCKWDVWJWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O5/c1-34(2,3)48-33(45)43-15-12-22(13-16-43)40-31(44)26-10-11-27(30-25(26)14-17-47-30)41-32-39-19-20-6-5-7-24(29(20)42-32)23-9-8-21(35(36,37)38)18-28(23)46-4/h5-11,18-19,22H,12-17H2,1-4H3,(H,40,44)(H,39,41,42).

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-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 663.70 g/mol, XLogP of 7.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 122648838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).