4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C37H36ClF9N8O5 — CID 158828207

About 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 158828207) has the molecular formula C37H36ClF9N8O5 and a molecular weight of 879.18 g/mol. Its IUPAC name is 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158828207
• Molecular Formula: C37H36ClF9N8O5
• Molecular Weight: 879.18 g/mol
• Exact Mass: 878.24
• IUPAC Name: 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1occc1NC(=O)N1CCC(CN(C)Cc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=CC(F)(F)F
• InChI: InChI=1S/C31H35ClN8O2.C4F6O2.C2HF3O/c1-20-28(9-12-42-20)37-31(41)40-10-7-21(8-11-40)18-39(2)19-24-5-6-25-14-23(24)4-3-22-13-26(16-33-15-22)36-30-34-17-27(32)29(35-25)38-30;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h5-6,9,12-17,21H,3-4,7-8,10-11,18-19H2,1-2H3,(H,37,41)(H2,34,35,36,38);;1H
• InChIKey: IWSDSSSNUJNHKQ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 162.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.18
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 158828207) is 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is Cc1occc1NC(=O)N1CCC(CN(C)Cc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.O=CC(F)(F)F.

What is the InChIKey of 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is IWSDSSSNUJNHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN8O2.C4F6O2.C2HF3O/c1-20-28(9-12-42-20)37-31(41)40-10-7-21(8-11-40)18-39(2)19-24-5-6-25-14-23(24)4-3-22-13-26(16-33-15-22)36-30-34-17-27(32)29(35-25)38-30;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h5-6,9,12-17,21H,3-4,7-8,10-11,18-19H2,1-2H3,(H,37,41)(H2,34,35,36,38);;1H.

What are the key properties of 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 879.18 g/mol, XLogP of 8.38, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(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)methyl-methylamino]methyl]-N-(2-methylfuran-3-yl)piperidine-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158828207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).