2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide

C54H100F6N4O2 — CID 154387302

IUPAC2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCNC(=O)C(F)(F)F)CCCCN(CCCCCCCCC=CCCCCCCCC)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C54H100F6N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45-63(47-39-33-35-43-61-51(65)53(55,56)57)49-41-42-50-64(48-40-34-36-44-62-52(66)54(58,59)60)46-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-50H2,1-2H3,(H,61,65)(H,62,66)
InChIKeyYOEAZAVIBKISEW-UHFFFAOYSA-N
MW951.41 g/mol
LogP16.14
Rot. Bonds49

About 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide

2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide (PubChem CID 154387302) has the molecular formula C54H100F6N4O2 and a molecular weight of 951.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide
PubChem CID154387302
Molecular FormulaC54H100F6N4O2
Molecular Weight951.41 g/mol
Exact Mass950.78
IUPAC Name2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCNC(=O)C(F)(F)F)CCCCN(CCCCCCCCC=CCCCCCCCC)CCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C54H100F6N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45-63(47-39-33-35-43-61-51(65)53(55,56)57)49-41-42-50-64(48-40-34-36-44-62-52(66)54(58,59)60)46-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-50H2,1-2H3,(H,61,65)(H,62,66)
InChIKeyYOEAZAVIBKISEW-UHFFFAOYSA-N
XLogP16.14
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.41
LogP ≤ 516.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide (CID 154387302) is 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide is CCCCCCCCC=CCCCCCCCCN(CCCCCNC(=O)C(F)(F)F)CCCCN(CCCCCCCCC=CCCCCCCCC)CCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide?
The InChIKey is YOEAZAVIBKISEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H100F6N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-45-63(47-39-33-35-43-61-51(65)53(55,56)57)49-41-42-50-64(48-40-34-36-44-62-52(66)54(58,59)60)46-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-50H2,1-2H3,(H,61,65)(H,62,66).
What are the key properties of 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide?
2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide has a molecular weight of 951.41 g/mol, XLogP of 16.14, 49 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-[octadec-9-enyl-[4-[octadec-9-enyl-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]butyl]amino]pentyl]acetamide is sourced from PubChem (CID 154387302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).