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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C35H35ClF6N8O7 — CID 86636239

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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636239) has the molecular formula C35H35ClF6N8O7 and a molecular weight of 829.15 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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 86636239
• Molecular Formula: C35H35ClF6N8O7
• Molecular Weight: 829.15 g/mol
• Exact Mass: 828.22
• 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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)c1oncc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H33ClN8O3.2C2HF3O2/c1-18(2)28-24(16-35-43-28)30(42)40-9-7-19(8-10-40)12-27(41)38-26-6-5-22-13-21(26)4-3-20-11-23(15-33-14-20)37-31-34-17-25(32)29(36-22)39-31;2*3-2(4,5)1(6)7/h5-6,11,13-19H,3-4,7-10,12H2,1-2H3,(H,38,41)(H2,34,36,37,39);2*(H,6,7)
• InChIKey: NAZZEDYQWJPICR-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 212.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.15
LogP ≤ 5	7.37
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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636239) 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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(C)c1oncc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NAZZEDYQWJPICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O3.2C2HF3O2/c1-18(2)28-24(16-35-43-28)30(42)40-9-7-19(8-10-40)12-27(41)38-26-6-5-22-13-21(26)4-3-20-11-23(15-33-14-20)37-31-34-17-25(32)29(36-22)39-31;2*3-2(4,5)1(6)7/h5-6,11,13-19H,3-4,7-10,12H2,1-2H3,(H,38,41)(H2,34,36,37,39);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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 829.15 g/mol, XLogP of 7.37, 5 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-(5-propan-2-yl-1,2-oxazole-4-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).