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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)

C38H31ClF12N8O7 — CID 173129587

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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173129587) has the molecular formula C38H31ClF12N8O7 and a molecular weight of 975.14 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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173129587
• Molecular Formula: C38H31ClF12N8O7
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.18
• 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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: N#Cc1c(N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H28ClF3N8O.3C2HF3O2/c33-26-18-39-31-41-23-12-20(16-38-17-23)4-5-21-14-22(40-30(26)43-31)6-7-27(21)42-29(45)13-19-8-10-44(11-9-19)28-3-1-2-25(24(28)15-37)32(34,35)36;3*3-2(4,5)1(6)7/h1-3,6-7,12,14,16-19H,4-5,8-11,13H2,(H,42,45)(H2,39,40,41,43);3*(H,6,7)
• InChIKey: VLWQWTZQXRFHMJ-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 230.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	6
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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) (CID 173129587) 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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is N#Cc1c(N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(Cl)c(n3)N4)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F.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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is VLWQWTZQXRFHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N8O.3C2HF3O2/c33-26-18-39-31-41-23-12-20(16-38-17-23)4-5-21-14-22(40-30(26)43-31)6-7-27(21)42-29(45)13-19-8-10-44(11-9-19)28-3-1-2-25(24(28)15-37)32(34,35)36;3*3-2(4,5)1(6)7/h1-3,6-7,12,14,16-19H,4-5,8-11,13H2,(H,42,45)(H2,39,40,41,43);3*(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 975.14 g/mol, XLogP of 9.15, 4 rotatable bonds, 6 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-[2-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173129587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).