7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide

C20H31F2NO3 — CID 169439300

IUPAC7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(N)=O
InChIInChI=1S/C20H31F2NO3/c1-2-3-14-20(21,22)18(25)13-11-15-10-12-17(24)16(15)8-6-4-5-7-9-19(23)26/h10,12,15-16H,2-9,11,13-14H2,1H3,(H2,23,26)/t15-,16-/m1/s1
InChIKeyGVXHIFBWEXPWDT-HZPDHXFCSA-N
MW371.47 g/mol
LogP4.36
Rot. Bonds14

About 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide

7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide (PubChem CID 169439300) has the molecular formula C20H31F2NO3 and a molecular weight of 371.47 g/mol. Its IUPAC name is 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide.

Molecular Properties

Compound Name7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide
PubChem CID169439300
Molecular FormulaC20H31F2NO3
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(N)=O
InChIInChI=1S/C20H31F2NO3/c1-2-3-14-20(21,22)18(25)13-11-15-10-12-17(24)16(15)8-6-4-5-7-9-19(23)26/h10,12,15-16H,2-9,11,13-14H2,1H3,(H2,23,26)/t15-,16-/m1/s1
InChIKeyGVXHIFBWEXPWDT-HZPDHXFCSA-N
XLogP4.36
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide?
The IUPAC name of 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide (CID 169439300) is 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide.
What is the SMILES notation for 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide?
The canonical SMILES for 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide is CCCCC(F)(F)C(=O)CC[C@H]1C=CC(=O)[C@@H]1CCCCCCC(N)=O.
What is the InChIKey of 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide?
The InChIKey is GVXHIFBWEXPWDT-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H31F2NO3/c1-2-3-14-20(21,22)18(25)13-11-15-10-12-17(24)16(15)8-6-4-5-7-9-19(23)26/h10,12,15-16H,2-9,11,13-14H2,1H3,(H2,23,26)/t15-,16-/m1/s1.
What are the key properties of 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide?
7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide has a molecular weight of 371.47 g/mol, XLogP of 4.36, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-(4,4-difluoro-3-oxooctyl)-5-oxocyclopent-3-en-1-yl]heptanamide is sourced from PubChem (CID 169439300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).