ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C22H25F4NO5 — CID 139260140

IUPACethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCCCCCN1C(=O)C[C@H]([C@@](F)(C(=O)OCC)C(=O)c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C22H25F4NO5/c1-3-5-6-7-12-27-17(28)13-16(19(27)30)21(23,20(31)32-4-2)18(29)14-8-10-15(11-9-14)22(24,25)26/h8-11,16H,3-7,12-13H2,1-2H3/t16-,21-/m0/s1
InChIKeyQDRQZGJQZYPYKN-KKSFZXQISA-N
MW459.44 g/mol
LogP4.11
Rot. Bonds10

About ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 139260140) has the molecular formula C22H25F4NO5 and a molecular weight of 459.44 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID139260140
Molecular FormulaC22H25F4NO5
Molecular Weight459.44 g/mol
Exact Mass459.17
IUPAC Nameethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCCCCCN1C(=O)C[C@H]([C@@](F)(C(=O)OCC)C(=O)c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C22H25F4NO5/c1-3-5-6-7-12-27-17(28)13-16(19(27)30)21(23,20(31)32-4-2)18(29)14-8-10-15(11-9-14)22(24,25)26/h8-11,16H,3-7,12-13H2,1-2H3/t16-,21-/m0/s1
InChIKeyQDRQZGJQZYPYKN-KKSFZXQISA-N
XLogP4.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 139260140) is ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is CCCCCCN1C(=O)C[C@H]([C@@](F)(C(=O)OCC)C(=O)c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is QDRQZGJQZYPYKN-KKSFZXQISA-N. The full InChI is InChI=1S/C22H25F4NO5/c1-3-5-6-7-12-27-17(28)13-16(19(27)30)21(23,20(31)32-4-2)18(29)14-8-10-15(11-9-14)22(24,25)26/h8-11,16H,3-7,12-13H2,1-2H3/t16-,21-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 459.44 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 139260140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).