4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide

C26H23F26N3O3 — CID 87214991

About 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide (PubChem CID 87214991) has the molecular formula C26H23F26N3O3 and a molecular weight of 919.44 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide
• PubChem CID: 87214991
• Molecular Formula: C26H23F26N3O3
• Molecular Weight: 919.44 g/mol
• Exact Mass: 919.13
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide
• SMILES: C=C(C)C(=O)N(CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C26H23F26N3O3/c1-11(2)14(58)55(9-7-53-12(56)3-5-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)10-8-54-13(57)4-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h1,3-10H2,2H3,(H,53,56)(H,54,57)
• InChIKey: AXDDJIRCFHXZFQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.44
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide (CID 87214991) is 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide is C=C(C)C(=O)N(CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCNC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide?

The InChIKey is AXDDJIRCFHXZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F26N3O3/c1-11(2)14(58)55(9-7-53-12(56)3-5-15(27,28)17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)10-8-54-13(57)4-6-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h1,3-10H2,2H3,(H,53,56)(H,54,57).

What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide?

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide has a molecular weight of 919.44 g/mol, XLogP of 8.66, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-N-[2-[2-methylprop-2-enoyl-[2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoylamino)ethyl]amino]ethyl]nonanamide is sourced from PubChem (CID 87214991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).