2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide

C37H67F6N3O2 — CID 150511583

IUPAC2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C37H67F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-26-31-46(33-28-23-18-20-25-30-45-35(48)37(41,42)43)32-27-22-17-15-19-24-29-44-34(47)36(38,39)40/h9-10H,2-8,11-33H2,1H3,(H,44,47)(H,45,48)/b10-9-
InChIKeyHZYPVAOJYDXWOO-KTKRTIGZSA-N
MW699.95 g/mol
LogP10.97
Rot. Bonds33

About 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide

2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide (PubChem CID 150511583) has the molecular formula C37H67F6N3O2 and a molecular weight of 699.95 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide
PubChem CID150511583
Molecular FormulaC37H67F6N3O2
Molecular Weight699.95 g/mol
Exact Mass699.51
IUPAC Name2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C37H67F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-26-31-46(33-28-23-18-20-25-30-45-35(48)37(41,42)43)32-27-22-17-15-19-24-29-44-34(47)36(38,39)40/h9-10H,2-8,11-33H2,1H3,(H,44,47)(H,45,48)/b10-9-
InChIKeyHZYPVAOJYDXWOO-KTKRTIGZSA-N
XLogP10.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.95
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide (CID 150511583) is 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide?
The InChIKey is HZYPVAOJYDXWOO-KTKRTIGZSA-N. The full InChI is InChI=1S/C37H67F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-26-31-46(33-28-23-18-20-25-30-45-35(48)37(41,42)43)32-27-22-17-15-19-24-29-44-34(47)36(38,39)40/h9-10H,2-8,11-33H2,1H3,(H,44,47)(H,45,48)/b10-9-.
What are the key properties of 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide?
2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide has a molecular weight of 699.95 g/mol, XLogP of 10.97, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide is sourced from PubChem (CID 150511583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).