2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide

C29H51F6N3O2 — CID 151622174

IUPAC2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C29H51F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-38(25-20-22-37-27(40)29(33,34)35)24-19-17-21-36-26(39)28(30,31)32/h9-10H,2-8,11-25H2,1H3,(H,36,39)(H,37,40)/b10-9-
InChIKeyQOSXDWWMXYBMGO-KTKRTIGZSA-N
MW587.73 g/mol
LogP7.85
Rot. Bonds25

About 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide

2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide (PubChem CID 151622174) has the molecular formula C29H51F6N3O2 and a molecular weight of 587.73 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
PubChem CID151622174
Molecular FormulaC29H51F6N3O2
Molecular Weight587.73 g/mol
Exact Mass587.39
IUPAC Name2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C29H51F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-38(25-20-22-37-27(40)29(33,34)35)24-19-17-21-36-26(39)28(30,31)32/h9-10H,2-8,11-25H2,1H3,(H,36,39)(H,37,40)/b10-9-
InChIKeyQOSXDWWMXYBMGO-KTKRTIGZSA-N
XLogP7.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 57.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide (CID 151622174) is 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
The InChIKey is QOSXDWWMXYBMGO-KTKRTIGZSA-N. The full InChI is InChI=1S/C29H51F6N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-38(25-20-22-37-27(40)29(33,34)35)24-19-17-21-36-26(39)28(30,31)32/h9-10H,2-8,11-25H2,1H3,(H,36,39)(H,37,40)/b10-9-.
What are the key properties of 2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
2,2,2-trifluoro-N-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide has a molecular weight of 587.73 g/mol, XLogP of 7.85, 25 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-[4-[[(Z)-octadec-9-enyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide is sourced from PubChem (CID 151622174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).