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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C31H28ClF3N6O5 — CID 86636133

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-(furan-2-carbonyl)piperidine-4-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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86636133) has the molecular formula C31H28ClF3N6O5 and a molecular weight of 657.05 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-(furan-2-carbonyl)piperidine-4-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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 86636133
• Molecular Formula: C31H28ClF3N6O5
• Molecular Weight: 657.05 g/mol
• Exact Mass: 656.18
• 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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)c2ccco2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H27ClN6O3.C2HF3O2/c30-23-17-31-29-33-21-4-1-3-18(15-21)6-7-20-16-22(32-26(23)35-29)8-9-24(20)34-27(37)19-10-12-36(13-11-19)28(38)25-5-2-14-39-25;3-2(4,5)1(6)7/h1-5,8-9,14-17,19H,6-7,10-13H2,(H,34,37)(H2,31,32,33,35);(H,6,7)
• InChIKey: KQLOOUOSWARWMN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 149.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.05
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(furan-2-carbonyl)piperidine-4-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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 86636133) 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-(furan-2-carbonyl)piperidine-4-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-(furan-2-carbonyl)piperidine-4-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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)C1CCN(C(=O)c2ccco2)CC1.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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KQLOOUOSWARWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O3.C2HF3O2/c30-23-17-31-29-33-21-4-1-3-18(15-21)6-7-20-16-22(32-26(23)35-29)8-9-24(20)34-27(37)19-10-12-36(13-11-19)28(38)25-5-2-14-39-25;3-2(4,5)1(6)7/h1-5,8-9,14-17,19H,6-7,10-13H2,(H,34,37)(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-(furan-2-carbonyl)piperidine-4-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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 657.05 g/mol, XLogP of 6.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 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-(furan-2-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86636133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).