19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate

C128H164F12N24O18 — CID 161428341

About 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate

19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate (PubChem CID 161428341) has the molecular formula C128H164F12N24O18 and a molecular weight of 2554.85 g/mol. Its IUPAC name is 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate.

Molecular Properties

• Compound Name: 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
• PubChem CID: 161428341
• Molecular Formula: C128H164F12N24O18
• Molecular Weight: 2554.85 g/mol
• Exact Mass: 2553.25
• IUPAC Name: 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
• SMILES: C.C.C.C.CC(C)(C)OC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.CC(C)OC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.CCC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.CCCC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1
• InChI: InChI=1S/C32H39F3N6O5.C31H37F3N6O5.C31H37F3N6O4.C30H35F3N6O4.4CH4/c1-31(2,3)46-30(43)41-16-4-5-18-44-25-13-9-23(10-14-25)20-37-28-38-26(39-29(40-28)45-21-32(33,34)35)19-22-7-11-24(12-8-22)27(42)36-15-6-17-41;1-21(2)45-30(42)40-15-3-4-17-43-25-12-8-23(9-13-25)19-36-28-37-26(38-29(39-28)44-20-31(32,33)34)18-22-6-10-24(11-7-22)27(41)35-14-5-16-40;1-2-6-27(41)40-16-3-4-18-43-25-13-9-23(10-14-25)20-36-29-37-26(38-30(39-29)44-21-31(32,33)34)19-22-7-11-24(12-8-22)28(42)35-15-5-17-40;1-2-26(40)39-15-3-4-17-42-24-12-8-22(9-13-24)19-35-28-36-25(37-29(38-28)43-20-30(31,32)33)18-21-6-10-23(11-7-21)27(41)34-14-5-16-39;;;;/h7-14H,4-6,15-21H2,1-3H3,(H,36,42)(H,37,38,39,40);6-13,21H,3-5,14-20H2,1-2H3,(H,35,41)(H,36,37,38,39);7-14H,2-6,15-21H2,1H3,(H,35,42)(H,36,37,38,39);6-13H,2-5,14-20H2,1H3,(H,34,41)(H,35,36,37,38);4*1H4
• InChIKey: VXRDRAUDAIHEBE-UHFFFAOYSA-N
• XLogP: 22.73
• TPSA: 492.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2554.85
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

The IUPAC name of 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate (CID 161428341) is 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate.

What is the SMILES notation for 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

The canonical SMILES for 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate is C.C.C.C.CC(C)(C)OC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.CC(C)OC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.CCC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.CCCC(=O)N1CCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc(cc2)C(=O)NCCC1.

What is the InChIKey of 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

The InChIKey is VXRDRAUDAIHEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O5.C31H37F3N6O5.C31H37F3N6O4.C30H35F3N6O4.4CH4/c1-31(2,3)46-30(43)41-16-4-5-18-44-25-13-9-23(10-14-25)20-37-28-38-26(39-29(40-28)45-21-32(33,34)35)19-22-7-11-24(12-8-22)27(42)36-15-6-17-41;1-21(2)45-30(42)40-15-3-4-17-43-25-12-8-23(9-13-25)19-36-28-37-26(38-29(39-28)44-20-31(32,33)34)18-22-6-10-24(11-7-22)27(41)35-14-5-16-40;1-2-6-27(41)40-16-3-4-18-43-25-13-9-23(10-14-25)20-36-29-37-26(38-30(39-29)44-21-31(32,33)34)19-22-7-11-24(12-8-22)28(42)35-15-5-17-40;1-2-26(40)39-15-3-4-17-42-24-12-8-22(9-13-24)19-35-28-36-25(37-29(38-28)43-20-30(31,32)33)18-21-6-10-23(11-7-21)27(41)34-14-5-16-39;;;;/h7-14H,4-6,15-21H2,1-3H3,(H,36,42)(H,37,38,39,40);6-13,21H,3-5,14-20H2,1-2H3,(H,35,41)(H,36,37,38,39);7-14H,2-6,15-21H2,1H3,(H,35,42)(H,36,37,38,39);6-13H,2-5,14-20H2,1H3,(H,34,41)(H,35,36,37,38);4*1H4.

What are the key properties of 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate?

19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate has a molecular weight of 2554.85 g/mol, XLogP of 22.73, 12 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 19-butanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;tert-butyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate;methane;19-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaen-24-one;propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate is sourced from PubChem (CID 161428341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).