2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide

C26H45F6N3O2 — CID 139942213

IUPAC2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCNCCC(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C26H45F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-33-19-15-22(16-20-34-23(36)25(27,28)29)17-21-35-24(37)26(30,31)32/h9-10,22,33H,2-8,11-21H2,1H3,(H,34,36)(H,35,37)/b10-9-
InChIKeyRVHKYKKEVPLOSO-KTKRTIGZSA-N
MW545.65 g/mol
LogP6.59
Rot. Bonds22

About 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide

2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide (PubChem CID 139942213) has the molecular formula C26H45F6N3O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide
PubChem CID139942213
Molecular FormulaC26H45F6N3O2
Molecular Weight545.65 g/mol
Exact Mass545.34
IUPAC Name2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCNCCC(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChIInChI=1S/C26H45F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-33-19-15-22(16-20-34-23(36)25(27,28)29)17-21-35-24(37)26(30,31)32/h9-10,22,33H,2-8,11-21H2,1H3,(H,34,36)(H,35,37)/b10-9-
InChIKeyRVHKYKKEVPLOSO-KTKRTIGZSA-N
XLogP6.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide (CID 139942213) is 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide is CCCCCCCC/C=C\CCCCCNCCC(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide?
The InChIKey is RVHKYKKEVPLOSO-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H45F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-33-19-15-22(16-20-34-23(36)25(27,28)29)17-21-35-24(37)26(30,31)32/h9-10,22,33H,2-8,11-21H2,1H3,(H,34,36)(H,35,37)/b10-9-.
What are the key properties of 2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide?
2,2,2-trifluoro-N-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide has a molecular weight of 545.65 g/mol, XLogP of 6.59, 22 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-[3-[2-[[(Z)-pentadec-6-enyl]amino]ethyl]-5-[(2,2,2-trifluoroacetyl)amino]pentyl]acetamide is sourced from PubChem (CID 139942213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).