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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde

C33H33ClF9N7O4 — CID 160814991

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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 160814991) has the molecular formula C33H33ClF9N7O4 and a molecular weight of 798.11 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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160814991
• Molecular Formula: C33H33ClF9N7O4
• Molecular Weight: 798.11 g/mol
• Exact Mass: 797.21
• 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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(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/C27H32ClN7O.C4F6O2.C2HF3O/c1-17(2)35-9-7-18(8-10-35)12-25(36)33-24-6-5-21-13-20(24)4-3-19-11-22(15-29-14-19)32-27-30-16-23(28)26(31-21)34-27;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,33,36)(H2,30,31,32,34);;1H
• InChIKey: SEUBOCRBJYLSNR-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.11
LogP ≤ 5	7.56
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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde (CID 160814991) 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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is CC(C)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(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 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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is SEUBOCRBJYLSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O.C4F6O2.C2HF3O/c1-17(2)35-9-7-18(8-10-35)12-25(36)33-24-6-5-21-13-20(24)4-3-19-11-22(15-29-14-19)32-27-30-16-23(28)26(31-21)34-27;5-3(6,7)1(11)2(12)4(8,9)10;3-2(4,5)1-6/h5-6,11,13-18H,3-4,7-10,12H2,1-2H3,(H,33,36)(H2,30,31,32,34);;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 798.11 g/mol, XLogP of 7.56, 5 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)-2-(1-propan-2-ylpiperidin-4-yl)acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160814991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).