7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

C38H20F14N4O4 — CID 102528178

About 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile

7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (PubChem CID 102528178) has the molecular formula C38H20F14N4O4 and a molecular weight of 862.57 g/mol. Its IUPAC name is 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

Molecular Properties

• Compound Name: 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
• PubChem CID: 102528178
• Molecular Formula: C38H20F14N4O4
• Molecular Weight: 862.57 g/mol
• Exact Mass: 862.13
• IUPAC Name: 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
• SMILES: N#Cc1cc2c3c(ccc4c5c(N6CCCCC6)cc6c7c(ccc(c1c34)c75)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C6=O)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C2=O
• InChI: InChI=1S/C38H20F14N4O4/c39-33(40,35(43,44)37(47,48)49)13-55-29(57)18-7-5-17-26-22(54-8-2-1-3-9-54)11-21-25-19(30(58)56(32(21)60)14-34(41,42)36(45,46)38(50,51)52)6-4-16(28(25)26)23-15(12-53)10-20(31(55)59)24(18)27(17)23/h4-7,10-11H,1-3,8-9,13-14H2
• InChIKey: TZAZPJVAQGZPPW-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 101.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.57
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

The IUPAC name of 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile (CID 102528178) is 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile.

What is the SMILES notation for 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

The canonical SMILES for 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is N#Cc1cc2c3c(ccc4c5c(N6CCCCC6)cc6c7c(ccc(c1c34)c75)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C6=O)C(=O)N(CC(F)(F)C(F)(F)C(F)(F)F)C2=O.

What is the InChIKey of 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

The InChIKey is TZAZPJVAQGZPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20F14N4O4/c39-33(40,35(43,44)37(47,48)49)13-55-29(57)18-7-5-17-26-22(54-8-2-1-3-9-54)11-21-25-19(30(58)56(32(21)60)14-34(41,42)36(45,46)38(50,51)52)6-4-16(28(25)26)23-15(12-53)10-20(31(55)59)24(18)27(17)23/h4-7,10-11H,1-3,8-9,13-14H2.

What are the key properties of 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile?

7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile has a molecular weight of 862.57 g/mol, XLogP of 9.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,17,19-tetraoxo-22-piperidin-1-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile is sourced from PubChem (CID 102528178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).