N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide

C37H67F6N3O2 — CID 139942204

IUPACN-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCC/C=C\NCCCCCCCC(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C37H67F6N3O2/c1-2-3-4-5-6-8-15-22-29-44-30-23-16-10-13-20-27-33(28-21-14-11-18-25-32-46-35(48)37(41,42)43)26-19-12-7-9-17-24-31-45-34(47)36(38,39)40/h22,29,33,44H,2-21,23-28,30-32H2,1H3,(H,45,47)(H,46,48)/b29-22-
InChIKeyMVKFSMBICCJEAT-IADYIPOJSA-N
MW699.95 g/mol
LogP11.23
Rot. Bonds33

About N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide

N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide (PubChem CID 139942204) has the molecular formula C37H67F6N3O2 and a molecular weight of 699.95 g/mol. Its IUPAC name is N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide
PubChem CID139942204
Molecular FormulaC37H67F6N3O2
Molecular Weight699.95 g/mol
Exact Mass699.51
IUPAC NameN-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide
SMILESCCCCCCCC/C=C\NCCCCCCCC(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C37H67F6N3O2/c1-2-3-4-5-6-8-15-22-29-44-30-23-16-10-13-20-27-33(28-21-14-11-18-25-32-46-35(48)37(41,42)43)26-19-12-7-9-17-24-31-45-34(47)36(38,39)40/h22,29,33,44H,2-21,23-28,30-32H2,1H3,(H,45,47)(H,46,48)/b29-22-
InChIKeyMVKFSMBICCJEAT-IADYIPOJSA-N
XLogP11.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.95
LogP ≤ 511.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide (CID 139942204) is N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide is CCCCCCCC/C=C\NCCCCCCCC(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide?
The InChIKey is MVKFSMBICCJEAT-IADYIPOJSA-N. The full InChI is InChI=1S/C37H67F6N3O2/c1-2-3-4-5-6-8-15-22-29-44-30-23-16-10-13-20-27-33(28-21-14-11-18-25-32-46-35(48)37(41,42)43)26-19-12-7-9-17-24-31-45-34(47)36(38,39)40/h22,29,33,44H,2-21,23-28,30-32H2,1H3,(H,45,47)(H,46,48)/b29-22-.
What are the key properties of N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide?
N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide has a molecular weight of 699.95 g/mol, XLogP of 11.23, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[7-[[(Z)-dec-1-enyl]amino]heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139942204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).