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

C88H97F9N10O16 — CID 160804735

IUPACtert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)c3c2CCO3)C(O)C1.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/2C34H35F3N4O5.C18H26N2O4.C2HF3O2/c2*1-33(2,3)46-32(43)41-14-12-22(27(42)18-41)21-10-11-26(30-25(21)13-15-45-30)39-31-38-17-19-6-5-7-24(29(19)40-31)23-9-8-20(34(35,36)37)16-28(23)44-4;1-18(2,3)24-17(22)20-8-6-12(15(21)10-20)11-4-5-14(19)16-13(11)7-9-23-16;3-2(4,5)1(6)7/h2*5-11,16-17,22,27,42H,12-15,18H2,1-4H3,(H,38,39,40);4-5,12,15,21H,6-10,19H2,1-3H3;(H,6,7)
InChIKeyNXQVYHSMLDLTCQ-UHFFFAOYSA-N
MW1721.78 g/mol
LogP17.10
Rot. Bonds11

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

tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid (PubChem CID 160804735) has the molecular formula C88H97F9N10O16 and a molecular weight of 1721.78 g/mol. Its IUPAC name is tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
PubChem CID160804735
Molecular FormulaC88H97F9N10O16
Molecular Weight1721.78 g/mol
Exact Mass1720.69
IUPAC Nametert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)c3c2CCO3)C(O)C1.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/2C34H35F3N4O5.C18H26N2O4.C2HF3O2/c2*1-33(2,3)46-32(43)41-14-12-22(27(42)18-41)21-10-11-26(30-25(21)13-15-45-30)39-31-38-17-19-6-5-7-24(29(19)40-31)23-9-8-20(34(35,36)37)16-28(23)44-4;1-18(2,3)24-17(22)20-8-6-12(15(21)10-20)11-4-5-14(19)16-13(11)7-9-23-16;3-2(4,5)1(6)7/h2*5-11,16-17,22,27,42H,12-15,18H2,1-4H3,(H,38,39,40);4-5,12,15,21H,6-10,19H2,1-3H3;(H,6,7)
InChIKeyNXQVYHSMLDLTCQ-UHFFFAOYSA-N
XLogP17.10
TPSA334.40 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001721.78
LogP ≤ 517.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid (CID 160804735) is tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(N)c3c2CCO3)C(O)C1.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
The InChIKey is NXQVYHSMLDLTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H35F3N4O5.C18H26N2O4.C2HF3O2/c2*1-33(2,3)46-32(43)41-14-12-22(27(42)18-41)21-10-11-26(30-25(21)13-15-45-30)39-31-38-17-19-6-5-7-24(29(19)40-31)23-9-8-20(34(35,36)37)16-28(23)44-4;1-18(2,3)24-17(22)20-8-6-12(15(21)10-20)11-4-5-14(19)16-13(11)7-9-23-16;3-2(4,5)1(6)7/h2*5-11,16-17,22,27,42H,12-15,18H2,1-4H3,(H,38,39,40);4-5,12,15,21H,6-10,19H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid?
tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid has a molecular weight of 1721.78 g/mol, XLogP of 17.10, 11 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160804735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).