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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C35H34ClF6N7O8S — CID 86636227

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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636227) has the molecular formula C35H34ClF6N7O8S and a molecular weight of 862.21 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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636227
• Molecular Formula: C35H34ClF6N7O8S
• Molecular Weight: 862.21 g/mol
• Exact Mass: 861.18
• 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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32ClN7O4S.2C2HF3O2/c1-43-25-5-7-26(8-6-25)44(41,42)39-12-10-20(11-13-39)15-29(40)37-28-9-4-23-16-22(28)3-2-21-14-24(18-33-17-21)36-31-34-19-27(32)30(35-23)38-31;2*3-2(4,5)1(6)7/h4-9,14,16-20H,2-3,10-13,15H2,1H3,(H,37,40)(H2,34,35,36,38);2*(H,6,7)
• InChIKey: VPVVDZRDQGWMDF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 213.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.21
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636227) 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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cc1.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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VPVVDZRDQGWMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7O4S.2C2HF3O2/c1-43-25-5-7-26(8-6-25)44(41,42)39-12-10-20(11-13-39)15-29(40)37-28-9-4-23-16-22(28)3-2-21-14-24(18-33-17-21)36-31-34-19-27(32)30(35-23)38-31;2*3-2(4,5)1(6)7/h4-9,14,16-20H,2-3,10-13,15H2,1H3,(H,37,40)(H2,34,35,36,38);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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 862.21 g/mol, XLogP of 6.82, 6 rotatable bonds, 5 hydrogen bond donors, and 11 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-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).