4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C35H30ClF9N8O4 — CID 158851695

About 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 158851695) has the molecular formula C35H30ClF9N8O4 and a molecular weight of 833.11 g/mol. Its IUPAC name is 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158851695
• Molecular Formula: C35H30ClF9N8O4
• Molecular Weight: 833.11 g/mol
• Exact Mass: 832.19
• IUPAC Name: 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• SMILES: O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(Cc2ccccc2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C29H29ClN8O.C4F6O2.C2HF3O/c30-25-18-32-28-34-24-14-21(16-31-17-24)6-7-22-15-23(33-27(25)36-28)8-9-26(22)35-29(39)38-12-10-37(11-13-38)19-20-4-2-1-3-5-20;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h1-5,8-9,14-18H,6-7,10-13,19H2,(H,35,39)(H2,32,33,34,36);;1H
• InChIKey: IZNMBSOLISSOSH-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 149.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.11
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 158851695) is 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2)N1CCN(Cc2ccccc2)CC1.O=CC(F)(F)F.

What is the InChIKey of 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is IZNMBSOLISSOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN8O.C4F6O2.C2HF3O/c30-25-18-32-28-34-24-14-21(16-31-17-24)6-7-22-15-23(33-27(25)36-28)8-9-26(22)35-29(39)38-12-10-37(11-13-38)19-20-4-2-1-3-5-20;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h1-5,8-9,14-18H,6-7,10-13,19H2,(H,35,39)(H2,32,33,34,36);;1H.

What are the key properties of 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 833.11 g/mol, XLogP of 7.46, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).