1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide

C34H32F6N8O5 — CID 159301580

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)no1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H32N8O3.C4F6O2/c1-18-15-32-30-34-24-12-21(16-31-17-24)3-4-22-14-23(33-28(18)36-30)5-6-25(22)35-27(39)13-20-7-9-38(10-8-20)29(40)26-11-19(2)41-37-26;5-3(6,7)1(11)2(12)4(8,9)10/h5-6,11-12,14-17,20H,3-4,7-10,13H2,1-2H3,(H,35,39)(H2,32,33,34,36);
InChIKeyLBKCKRYXLKUUDJ-UHFFFAOYSA-N
MW746.67 g/mol
LogP6.19
Rot. Bonds5

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide

1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide (PubChem CID 159301580) has the molecular formula C34H32F6N8O5 and a molecular weight of 746.67 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide
PubChem CID159301580
Molecular FormulaC34H32F6N8O5
Molecular Weight746.67 g/mol
Exact Mass746.24
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)no1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H32N8O3.C4F6O2/c1-18-15-32-30-34-24-12-21(16-31-17-24)3-4-22-14-23(33-28(18)36-30)5-6-25(22)35-27(39)13-20-7-9-38(10-8-20)29(40)26-11-19(2)41-37-26;5-3(6,7)1(11)2(12)4(8,9)10/h5-6,11-12,14-17,20H,3-4,7-10,13H2,1-2H3,(H,35,39)(H2,32,33,34,36);
InChIKeyLBKCKRYXLKUUDJ-UHFFFAOYSA-N
XLogP6.19
TPSA172.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.67
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide (CID 159301580) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide is Cc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cncc(c3)Nc3ncc(C)c(n3)N4)CC2)no1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide?
The InChIKey is LBKCKRYXLKUUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3.C4F6O2/c1-18-15-32-30-34-24-12-21(16-31-17-24)3-4-22-14-23(33-28(18)36-30)5-6-25(22)35-27(39)13-20-7-9-38(10-8-20)29(40)26-11-19(2)41-37-26;5-3(6,7)1(11)2(12)4(8,9)10/h5-6,11-12,14-17,20H,3-4,7-10,13H2,1-2H3,(H,35,39)(H2,32,33,34,36);.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide?
1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide has a molecular weight of 746.67 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-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)acetamide is sourced from PubChem (CID 159301580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).