1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C34H30ClF3N6O6 — CID 69018955

About 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69018955) has the molecular formula C34H30ClF3N6O6 and a molecular weight of 711.10 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69018955
• Molecular Formula: C34H30ClF3N6O6
• Molecular Weight: 711.10 g/mol
• Exact Mass: 710.19
• IUPAC Name: 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H29ClN6O4.C2HF3O2/c33-25-17-34-32-36-23-3-1-2-19(14-23)4-5-21-15-24(35-29(25)38-32)7-8-26(21)37-30(40)20-10-12-39(13-11-20)31(41)22-6-9-27-28(16-22)43-18-42-27;3-2(4,5)1(6)7/h1-3,6-9,14-17,20H,4-5,10-13,18H2,(H,37,40)(H2,34,35,36,38);(H,6,7)
• InChIKey: AYHQTSLBQQEASU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 155.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.10
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69018955) is 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AYHQTSLBQQEASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6O4.C2HF3O2/c33-25-17-34-32-36-23-3-1-2-19(14-23)4-5-21-15-24(35-29(25)38-32)7-8-26(21)37-30(40)20-10-12-39(13-11-20)31(41)22-6-9-27-28(16-22)43-18-42-27;3-2(4,5)1(6)7/h1-3,6-9,14-17,20H,4-5,10-13,18H2,(H,37,40)(H2,34,35,36,38);(H,6,7).

What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 711.10 g/mol, XLogP of 6.57, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxole-5-carbonyl)-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)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69018955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).