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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)

C28H28ClF6N7O5 — CID 86636208

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636208) has the molecular formula C28H28ClF6N7O5 and a molecular weight of 692.02 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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid).

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636208
• Molecular Formula: C28H28ClF6N7O5
• Molecular Weight: 692.02 g/mol
• Exact Mass: 691.17
• 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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CC1CCNCC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN7O.2C2HF3O2/c25-20-14-28-24-30-19-9-16(12-27-13-19)1-2-17-11-18(29-23(20)32-24)3-4-21(17)31-22(33)10-15-5-7-26-8-6-15;2*3-2(4,5)1(6)7/h3-4,9,11-15,26H,1-2,5-8,10H2,(H,31,33)(H2,28,29,30,32);2*(H,6,7)
• InChIKey: WGEFLCXCHMXPNU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 178.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.02
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636208) 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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid).

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid) is O=C(CC1CCNCC1)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WGEFLCXCHMXPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O.2C2HF3O2/c25-20-14-28-24-30-19-9-16(12-27-13-19)1-2-17-11-18(29-23(20)32-24)3-4-21(17)31-22(33)10-15-5-7-26-8-6-15;2*3-2(4,5)1(6)7/h3-4,9,11-15,26H,1-2,5-8,10H2,(H,31,33)(H2,28,29,30,32);2*(H,6,7).

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid)?

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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 692.02 g/mol, XLogP of 5.71, 3 rotatable bonds, 6 hydrogen bond donors, and 9 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-piperidin-4-ylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).