2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide

C29H51F6N3O2 — CID 139942202

IUPAC2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide
SMILESCCCCCCCC/C=C\CCCCNCCCC(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C29H51F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-36-22-16-19-25(20-17-24-38-27(40)29(33,34)35)18-13-15-23-37-26(39)28(30,31)32/h9-10,25,36H,2-8,11-24H2,1H3,(H,37,39)(H,38,40)/b10-9-
InChIKeyQWXCGPKWGGYZNP-KTKRTIGZSA-N
MW587.73 g/mol
LogP7.76
Rot. Bonds25

About 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide

2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide (PubChem CID 139942202) has the molecular formula C29H51F6N3O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide
PubChem CID139942202
Molecular FormulaC29H51F6N3O2
Molecular Weight587.73 g/mol
Exact Mass587.39
IUPAC Name2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide
SMILESCCCCCCCC/C=C\CCCCNCCCC(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C29H51F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-36-22-16-19-25(20-17-24-38-27(40)29(33,34)35)18-13-15-23-37-26(39)28(30,31)32/h9-10,25,36H,2-8,11-24H2,1H3,(H,37,39)(H,38,40)/b10-9-
InChIKeyQWXCGPKWGGYZNP-KTKRTIGZSA-N
XLogP7.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.76
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-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide (CID 139942202) is 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide is CCCCCCCC/C=C\CCCCNCCCC(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide?
The InChIKey is QWXCGPKWGGYZNP-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H51F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-36-22-16-19-25(20-17-24-38-27(40)29(33,34)35)18-13-15-23-37-26(39)28(30,31)32/h9-10,25,36H,2-8,11-24H2,1H3,(H,37,39)(H,38,40)/b10-9-.
What are the key properties of 2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide?
2,2,2-trifluoro-N-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide has a molecular weight of 587.73 g/mol, XLogP of 7.76, 25 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-[5-[3-[[(Z)-tetradec-5-enyl]amino]propyl]-8-[(2,2,2-trifluoroacetyl)amino]octyl]acetamide is sourced from PubChem (CID 139942202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).