(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione

C18H19ClFNO3 — CID 90730954

IUPAC(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2F)[C@H]1C1CCCCC1
InChIInChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,15-16H,2-6H2,1H3/t15?,16-/m0/s1
InChIKeySWXHVWNMTPIHQF-LYKKTTPLSA-N
MW351.81 g/mol
LogP3.55
Rot. Bonds3

About (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione

(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione (PubChem CID 90730954) has the molecular formula C18H19ClFNO3 and a molecular weight of 351.81 g/mol. Its IUPAC name is (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione
PubChem CID90730954
Molecular FormulaC18H19ClFNO3
Molecular Weight351.81 g/mol
Exact Mass351.10
IUPAC Name(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2F)[C@H]1C1CCCCC1
InChIInChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,15-16H,2-6H2,1H3/t15?,16-/m0/s1
InChIKeySWXHVWNMTPIHQF-LYKKTTPLSA-N
XLogP3.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione (CID 90730954) is (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione is CC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2F)[C@H]1C1CCCCC1.
What is the InChIKey of (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione?
The InChIKey is SWXHVWNMTPIHQF-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,15-16H,2-6H2,1H3/t15?,16-/m0/s1.
What are the key properties of (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione?
(5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione has a molecular weight of 351.81 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexylpyrrolidine-2,3-dione is sourced from PubChem (CID 90730954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).