N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C31H29ClF3N7O5 — CID 69016497

About N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69016497) has the molecular formula C31H29ClF3N7O5 and a molecular weight of 672.06 g/mol. Its IUPAC name is N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69016497
• Molecular Formula: C31H29ClF3N7O5
• Molecular Weight: 672.06 g/mol
• Exact Mass: 671.19
• IUPAC Name: N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C(=O)N2CCCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)C2)no1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H28ClN7O3.C2HF3O2/c1-17-12-25(36-40-17)28(39)37-11-3-5-20(16-37)27(38)34-24-10-9-22-14-19(24)8-7-18-4-2-6-21(13-18)33-29-31-15-23(30)26(32-22)35-29;3-2(4,5)1(6)7/h2,4,6,9-10,12-15,20H,3,5,7-8,11,16H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7)
• InChIKey: CEVBCZRXYHHQSW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 162.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.06
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 69016497) is N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCCC(C(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(Cl)c(n3)N4)C2)no1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CEVBCZRXYHHQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O3.C2HF3O2/c1-17-12-25(36-40-17)28(39)37-11-3-5-20(16-37)27(38)34-24-10-9-22-14-19(24)8-7-18-4-2-6-21(13-18)33-29-31-15-23(30)26(32-22)35-29;3-2(4,5)1(6)7/h2,4,6,9-10,12-15,20H,3,5,7-8,11,16H2,1H3,(H,34,38)(H2,31,32,33,35);(H,6,7).

What are the key properties of N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 672.06 g/mol, XLogP of 6.14, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(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)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).