2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide

C34H61F6N3O2 — CID 139942196

IUPAC2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide
SMILESCCCCCCCC/C=C\CNCCCCCCC(CCCCCCNC(=O)C(F)(F)F)CCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C34H61F6N3O2/c1-2-3-4-5-6-7-8-12-19-26-41-27-20-13-9-16-23-30(24-17-10-14-21-28-42-31(44)33(35,36)37)25-18-11-15-22-29-43-32(45)34(38,39)40/h12,19,30,41H,2-11,13-18,20-29H2,1H3,(H,42,44)(H,43,45)/b19-12-
InChIKeyTVIZDINJTCGLFD-UNOMPAQXSA-N
MW657.87 g/mol
LogP9.71
Rot. Bonds30

About 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide

2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide (PubChem CID 139942196) has the molecular formula C34H61F6N3O2 and a molecular weight of 657.87 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide
PubChem CID139942196
Molecular FormulaC34H61F6N3O2
Molecular Weight657.87 g/mol
Exact Mass657.47
IUPAC Name2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide
SMILESCCCCCCCC/C=C\CNCCCCCCC(CCCCCCNC(=O)C(F)(F)F)CCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C34H61F6N3O2/c1-2-3-4-5-6-7-8-12-19-26-41-27-20-13-9-16-23-30(24-17-10-14-21-28-42-31(44)33(35,36)37)25-18-11-15-22-29-43-32(45)34(38,39)40/h12,19,30,41H,2-11,13-18,20-29H2,1H3,(H,42,44)(H,43,45)/b19-12-
InChIKeyTVIZDINJTCGLFD-UNOMPAQXSA-N
XLogP9.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.87
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatetraenoyl amine
CID 5283442
2,2,2-trifluoro-N-[(Z)-11-[hexyl(tridecyl)amino]undec-9-enyl]acetamide
CID 88156789
2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide
CID 139942202
N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide
CID 139942204
2,2,2-trifluoro-N-[7-[4-[[(Z)-tridec-4-enyl]amino]butyl]-11-[(2,2,2-trifluoroacetyl)amino]undecyl]acetamide
CID 139942209
2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide
CID 139942213
2,2,2-trifluoro-N-[6-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide
CID 139942215
2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]acetamide
CID 150098683
2,2,2-trifluoro-N-[8-[[(Z)-octadec-9-enyl]-[7-[(2,2,2-trifluoroacetyl)amino]heptyl]amino]octyl]acetamide
CID 150511583
2,2,2-trifluoro-N-[6-[[(Z)-octadec-9-enyl]-[4-[(2,2,2-trifluoroacetyl)amino]butyl]amino]hexyl]acetamide
CID 151530207
2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
CID 151622174
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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide (CID 139942196) is 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide is CCCCCCCC/C=C\CNCCCCCCC(CCCCCCNC(=O)C(F)(F)F)CCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide?
The InChIKey is TVIZDINJTCGLFD-UNOMPAQXSA-N. The full InChI is InChI=1S/C34H61F6N3O2/c1-2-3-4-5-6-7-8-12-19-26-41-27-20-13-9-16-23-30(24-17-10-14-21-28-42-31(44)33(35,36)37)25-18-11-15-22-29-43-32(45)34(38,39)40/h12,19,30,41H,2-11,13-18,20-29H2,1H3,(H,42,44)(H,43,45)/b19-12-.
What are the key properties of 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide?
2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide has a molecular weight of 657.87 g/mol, XLogP of 9.71, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[7-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]-13-[[(Z)-undec-2-enyl]amino]tridecyl]acetamide is sourced from PubChem (CID 139942196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).