[2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate

C40H40F7N5O4 — CID 139543363

About [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate

[2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate (PubChem CID 139543363) has the molecular formula C40H40F7N5O4 and a molecular weight of 787.78 g/mol. Its IUPAC name is [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate
• PubChem CID: 139543363
• Molecular Formula: C40H40F7N5O4
• Molecular Weight: 787.78 g/mol
• Exact Mass: 787.30
• IUPAC Name: [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate
• SMILES: CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2c1ccn2C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C3(C)C
• InChI: InChI=1S/C40H40F7N5O4/c1-8-22-10-9-11-25-29-17-37(4,41)34-27(14-15-51(34)35(54)56-21-55-30(53)20-49(6)7)38(29,5)33-26-19-50(36(2,3)32(26)48-52(33)31(22)25)18-23-12-13-24(39(42,43)44)16-28(23)40(45,46)47/h9-17H,8,18-21H2,1-7H3
• InChIKey: TYVRPBMONQGUOZ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 81.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.78
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

The IUPAC name of [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate (CID 139543363) is [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate.

What is the SMILES notation for [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

The canonical SMILES for [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate is CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2c1ccn2C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C3(C)C.

What is the InChIKey of [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

The InChIKey is TYVRPBMONQGUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F7N5O4/c1-8-22-10-9-11-25-29-17-37(4,41)34-27(14-15-51(34)35(54)56-21-55-30(53)20-49(6)7)38(29,5)33-26-19-50(36(2,3)32(26)48-52(33)31(22)25)18-23-12-13-24(39(42,43)44)16-28(23)40(45,46)47/h9-17H,8,18-21H2,1-7H3.

What are the key properties of [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate?

[2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate has a molecular weight of 787.78 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate is sourced from PubChem (CID 139543363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).