[4-(piperazin-1-ylmethyl)benzoyl]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

C48H47F7N6O4 — CID 139543387

About [4-(piperazin-1-ylmethyl)benzoyl]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

[4-(piperazin-1-ylmethyl)benzoyl]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 139543387) has the molecular formula C48H47F7N6O4 and a molecular weight of 904.93 g/mol. Its IUPAC name is [4-(piperazin-1-ylmethyl)benzoyl]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: [4-(piperazin-1-ylmethyl)benzoyl]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: 139543387
• Molecular Formula: C48H47F7N6O4
• Molecular Weight: 904.93 g/mol
• Exact Mass: 904.35
• IUPAC Name: [4-(piperazin-1-ylmethyl)benzoyl]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)c1ccc(CN2CCNCC2)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C3(C)C
• InChI: InChI=1S/C48H47F7N6O4/c1-6-29-8-7-9-33-37-23-45(4,49)41-35(16-19-60(41)43(63)65-27-64-42(62)30-12-10-28(11-13-30)24-58-20-17-56-18-21-58)46(37,5)40-34-26-59(44(2,3)39(34)57-61(40)38(29)33)25-31-14-15-32(47(50,51)52)22-36(31)48(53,54)55/h7-16,19,22-23,56H,6,17-18,20-21,24-27H2,1-5H3
• InChIKey: XKDLIQGPQURKRK-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 93.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.93
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [4-(piperazin-1-ylmethyl)benzoyl]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 [4-(piperazin-1-ylmethyl)benzoyl]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 139543387) is [4-(piperazin-1-ylmethyl)benzoyl]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 [4-(piperazin-1-ylmethyl)benzoyl]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 [4-(piperazin-1-ylmethyl)benzoyl]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)c1ccc(CN2CCNCC2)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C3(C)C.

What is the InChIKey of [4-(piperazin-1-ylmethyl)benzoyl]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 XKDLIQGPQURKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F7N6O4/c1-6-29-8-7-9-33-37-23-45(4,49)41-35(16-19-60(41)43(63)65-27-64-42(62)30-12-10-28(11-13-30)24-58-20-17-56-18-21-58)46(37,5)40-34-26-59(44(2,3)39(34)57-61(40)38(29)33)25-31-14-15-32(47(50,51)52)22-36(31)48(53,54)55/h7-16,19,22-23,56H,6,17-18,20-21,24-27H2,1-5H3.

What are the key properties of [4-(piperazin-1-ylmethyl)benzoyl]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?

[4-(piperazin-1-ylmethyl)benzoyl]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 904.93 g/mol, XLogP of 9.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(piperazin-1-ylmethyl)benzoyl]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 139543387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).