4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide

C19H20F3NO3 — CID 23392361

IUPAC4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCC(F)(F)F)cc2)C1
InChIInChI=1S/C19H20F3NO3/c1-12-8-15-11-26-17(25)18(15,9-12)10-13-2-4-14(5-3-13)16(24)23-7-6-19(20,21)22/h2-5,15H,1,6-11H2,(H,23,24)
InChIKeyVQNJOIZOIURTHX-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.42
Rot. Bonds5

About 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 23392361) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID23392361
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCC(F)(F)F)cc2)C1
InChIInChI=1S/C19H20F3NO3/c1-12-8-15-11-26-17(25)18(15,9-12)10-13-2-4-14(5-3-13)16(24)23-7-6-19(20,21)22/h2-5,15H,1,6-11H2,(H,23,24)
InChIKeyVQNJOIZOIURTHX-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide (CID 23392361) is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCC(F)(F)F)cc2)C1.
What is the InChIKey of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is VQNJOIZOIURTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-12-8-15-11-26-17(25)18(15,9-12)10-13-2-4-14(5-3-13)16(24)23-7-6-19(20,21)22/h2-5,15H,1,6-11H2,(H,23,24).
What are the key properties of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide?
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 367.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 23392361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).