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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid

C67H67F9N8O8 — CID 158913212

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 158913212) has the molecular formula C67H67F9N8O8 and a molecular weight of 1283.30 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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 158913212
• Molecular Formula: C67H67F9N8O8
• Molecular Weight: 1283.30 g/mol
• Exact Mass: 1282.49
• 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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3O[C@H](C)C4)nc12.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3O[C@H](C)C4)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H37F3N4O4.C30H29F3N4O2.C2HF3O2/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;1-17-14-24-21(18-10-12-34-13-11-18)8-9-25(28(24)39-17)36-29-35-16-19-4-3-5-23(27(19)37-29)22-7-6-20(30(31,32)33)15-26(22)38-2;3-2(4,5)1(6)7/h6-12,18-21H,13-17H2,1-5H3,(H,39,40,41);3-9,15-18,34H,10-14H2,1-2H3,(H,35,36,37);(H,6,7)/t20-;17-;/m11./s1
• InChIKey: UWJKJDBBYOQNJZ-XHPJQJEWSA-N
• XLogP: 16.00
• TPSA: 191.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.30
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 158913212) 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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid.

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)c4c3O[C@H](C)C4)nc12.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3O[C@H](C)C4)nc12.O=C(O)C(F)(F)F.

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is UWJKJDBBYOQNJZ-XHPJQJEWSA-N. The full InChI is InChI=1S/C35H37F3N4O4.C30H29F3N4O2.C2HF3O2/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;1-17-14-24-21(18-10-12-34-13-11-18)8-9-25(28(24)39-17)36-29-35-16-19-4-3-5-23(27(19)37-29)22-7-6-20(30(31,32)33)15-26(22)38-2;3-2(4,5)1(6)7/h6-12,18-21H,13-17H2,1-5H3,(H,39,40,41);3-9,15-18,34H,10-14H2,1-2H3,(H,35,36,37);(H,6,7)/t20-;17-;/m11./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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid?

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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1283.30 g/mol, XLogP of 16.00, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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;8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-[(2R)-2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158913212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).