2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid

C33H34F3N7O5 — CID 66897560

IUPAC2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N7O3.C2HF3O2/c1-19-18-32-31-34-24-5-3-4-21(15-24)6-7-23-17-25(33-29(19)36-31)8-9-26(23)35-28(39)16-22-10-12-38(13-11-22)30(40)27-14-20(2)41-37-27;3-2(4,5)1(6)7/h3-5,8-9,14-15,17-18,22H,6-7,10-13,16H2,1-2H3,(H,35,39)(H2,32,33,34,36);(H,6,7)
InChIKeyQATOLUFCSVLDPI-UHFFFAOYSA-N
MW665.67 g/mol
LogP6.18
Rot. Bonds4

About 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid

2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid (PubChem CID 66897560) has the molecular formula C33H34F3N7O5 and a molecular weight of 665.67 g/mol. Its IUPAC name is 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid
PubChem CID66897560
Molecular FormulaC33H34F3N7O5
Molecular Weight665.67 g/mol
Exact Mass665.26
IUPAC Name2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H33N7O3.C2HF3O2/c1-19-18-32-31-34-24-5-3-4-21(15-24)6-7-23-17-25(33-29(19)36-31)8-9-26(23)35-28(39)16-22-10-12-38(13-11-22)30(40)27-14-20(2)41-37-27;3-2(4,5)1(6)7/h3-5,8-9,14-15,17-18,22H,6-7,10-13,16H2,1-2H3,(H,35,39)(H2,32,33,34,36);(H,6,7)
InChIKeyQATOLUFCSVLDPI-UHFFFAOYSA-N
XLogP6.18
TPSA162.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid (CID 66897560) is 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCC(CC(=O)Nc3ccc4cc3CCc3cccc(c3)Nc3ncc(C)c(n3)N4)CC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid?
The InChIKey is QATOLUFCSVLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3.C2HF3O2/c1-19-18-32-31-34-24-5-3-4-21(15-24)6-7-23-17-25(33-29(19)36-31)8-9-26(23)35-28(39)16-22-10-12-38(13-11-22)30(40)27-14-20(2)41-37-27;3-2(4,5)1(6)7/h3-5,8-9,14-15,17-18,22H,6-7,10-13,16H2,1-2H3,(H,35,39)(H2,32,33,34,36);(H,6,7).
What are the key properties of 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid?
2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid has a molecular weight of 665.67 g/mol, XLogP of 6.18, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-N-(6-methyl-2,4,8,22-tetrazatetracyclo[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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66897560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).