tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde

C31H34ClF3N6O5 — CID 158572117

About tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde

tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 158572117) has the molecular formula C31H34ClF3N6O5 and a molecular weight of 663.10 g/mol. Its IUPAC name is tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158572117
• Molecular Formula: C31H34ClF3N6O5
• Molecular Weight: 663.10 g/mol
• Exact Mass: 662.22
• IUPAC Name: tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F
• InChI: InChI=1S/C29H33ClN6O4.C2HF3O/c1-29(2,3)40-28(38)36-13-11-35(12-14-36)25(37)18-39-24-10-9-22-16-20(24)8-7-19-5-4-6-21(15-19)33-27-31-17-23(30)26(32-22)34-27;3-2(4,5)1-6/h4-6,9-10,15-17H,7-8,11-14,18H2,1-3H3,(H2,31,32,33,34);1H
• InChIKey: HSFAOTVIYDIRLE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.10
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde (CID 158572117) is tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CCN(C(=O)COc2ccc3cc2CCc2cccc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=CC(F)(F)F.

What is the InChIKey of tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

The InChIKey is HSFAOTVIYDIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O4.C2HF3O/c1-29(2,3)40-28(38)36-13-11-35(12-14-36)25(37)18-39-24-10-9-22-16-20(24)8-7-19-5-4-6-21(15-19)33-27-31-17-23(30)26(32-22)34-27;3-2(4,5)1-6/h4-6,9-10,15-17H,7-8,11-14,18H2,1-3H3,(H2,31,32,33,34);1H.

What are the key properties of tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde?

tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 663.10 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158572117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).