ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate

C40H36F11N3O5 — CID 171825944

About ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate

ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate (PubChem CID 171825944) has the molecular formula C40H36F11N3O5 and a molecular weight of 847.72 g/mol. Its IUPAC name is ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate
• PubChem CID: 171825944
• Molecular Formula: C40H36F11N3O5
• Molecular Weight: 847.72 g/mol
• Exact Mass: 847.25
• IUPAC Name: ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate
• SMILES: C/C=C(C(=C/N(C=O)C1C(=O)N[C@@H](CC(=O)OCC)c2cc(cc(C(F)(F)F)c2F)-c2c(C)cccc2Oc2cc1cc(C(F)(F)F)c2)\CCN1CC(F)C1)/C(F)(F)F
• InChI: InChI=1S/C40H36F11N3O5/c1-4-29(39(46,47)48)22(9-10-53-18-26(41)19-53)17-54(20-55)36-24-11-25(38(43,44)45)15-27(12-24)59-32-8-6-7-21(3)34(32)23-13-28(35(42)30(14-23)40(49,50)51)31(52-37(36)57)16-33(56)58-5-2/h4,6-8,11-15,17,20,26,31,36H,5,9-10,16,18-19H2,1-3H3,(H,52,57)/b22-17-,29-4+/t31-,36?/m0/s1
• InChIKey: AVTAZDDWFBWSMF-CNXYLPBDSA-N
• XLogP: 9.69
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.72
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate?

The IUPAC name of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate (CID 171825944) is ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate.

What is the SMILES notation for ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate?

The canonical SMILES for ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate is C/C=C(C(=C/N(C=O)C1C(=O)N[C@@H](CC(=O)OCC)c2cc(cc(C(F)(F)F)c2F)-c2c(C)cccc2Oc2cc1cc(C(F)(F)F)c2)\CCN1CC(F)C1)/C(F)(F)F.

What is the InChIKey of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate?

The InChIKey is AVTAZDDWFBWSMF-CNXYLPBDSA-N. The full InChI is InChI=1S/C40H36F11N3O5/c1-4-29(39(46,47)48)22(9-10-53-18-26(41)19-53)17-54(20-55)36-24-11-25(38(43,44)45)15-27(12-24)59-32-8-6-7-21(3)34(32)23-13-28(35(42)30(14-23)40(49,50)51)31(52-37(36)57)16-33(56)58-5-2/h4,6-8,11-15,17,20,26,31,36H,5,9-10,16,18-19H2,1-3H3,(H,52,57)/b22-17-,29-4+/t31-,36?/m0/s1.

What are the key properties of ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate?

ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate has a molecular weight of 847.72 g/mol, XLogP of 9.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(17S)-19-fluoro-14-[[(1Z,3E)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-3-(trifluoromethyl)penta-1,3-dienyl]-formylamino]-3-methyl-15-oxo-11,20-bis(trifluoromethyl)-8-oxa-16-azatetracyclo[16.3.1.19,13.02,7]tricosa-1(22),2,4,6,9(23),10,12,18,20-nonaen-17-yl]acetate is sourced from PubChem (CID 171825944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).