2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C15H15F5N4O3 — CID 162589803

IUPAC2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC=CCCCC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C15H15F5N4O3/c1-2-3-4-5-6-7-11-8-23(13(22-11)24(26)27)9-12(25)21-10-14(16,17)15(18,19)20/h2,8H,1,3-5,9-10H2,(H,21,25)
InChIKeyZNOMHRPPRAIQPG-UHFFFAOYSA-N
MW394.30 g/mol
LogP2.81
Rot. Bonds8

About 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 162589803) has the molecular formula C15H15F5N4O3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID162589803
Molecular FormulaC15H15F5N4O3
Molecular Weight394.30 g/mol
Exact Mass394.11
IUPAC Name2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESC=CCCCC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1
InChIInChI=1S/C15H15F5N4O3/c1-2-3-4-5-6-7-11-8-23(13(22-11)24(26)27)9-12(25)21-10-14(16,17)15(18,19)20/h2,8H,1,3-5,9-10H2,(H,21,25)
InChIKeyZNOMHRPPRAIQPG-UHFFFAOYSA-N
XLogP2.81
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 162589803) is 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is C=CCCCC#Cc1cn(CC(=O)NCC(F)(F)C(F)(F)F)c([N+](=O)[O-])n1.
What is the InChIKey of 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is ZNOMHRPPRAIQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5N4O3/c1-2-3-4-5-6-7-11-8-23(13(22-11)24(26)27)9-12(25)21-10-14(16,17)15(18,19)20/h2,8H,1,3-5,9-10H2,(H,21,25).
What are the key properties of 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 394.30 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hept-6-en-1-ynyl-2-nitroimidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 162589803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).