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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C34H27Cl2F9N8O4 — CID 162106227

About 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 162106227) has the molecular formula C34H27Cl2F9N8O4 and a molecular weight of 853.53 g/mol. Its IUPAC name is 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 162106227
• Molecular Formula: C34H27Cl2F9N8O4
• Molecular Weight: 853.53 g/mol
• Exact Mass: 852.14
• IUPAC Name: 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)-4-(4-chlorophenyl)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(c2ccc(Cl)cc2)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C28H26Cl2N8O.C4F6O2.C2HF3O/c29-20-3-6-23(7-4-20)37-9-11-38(12-10-37)28(39)35-25-8-5-21-14-19(25)2-1-18-13-22(16-31-15-18)34-27-32-17-24(30)26(33-21)36-27;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h3-8,13-17H,1-2,9-12H2,(H,35,39)(H2,32,33,34,36);;1H
• InChIKey: ZFNWSPRHKJHNGL-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 149.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.53
LogP ≤ 5	8.12
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 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 162106227) is 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 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)-4-(4-chlorophenyl)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(c2ccc(Cl)cc2)CC1.O=CC(F)(F)F.

What is the InChIKey of 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is ZFNWSPRHKJHNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O.C4F6O2.C2HF3O/c29-20-3-6-23(7-4-20)37-9-11-38(12-10-37)28(39)35-25-8-5-21-14-19(25)2-1-18-13-22(16-31-15-18)34-27-32-17-24(30)26(33-21)36-27;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h3-8,13-17H,1-2,9-12H2,(H,35,39)(H2,32,33,34,36);;1H.

What are the key properties of 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 853.53 g/mol, XLogP of 8.12, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-4-(4-chlorophenyl)piperazine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162106227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).