5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C21H18FN3O3S — CID 4756778

IUPAC5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(F)cc2)C1C(=O)c1cccs1
InChIInChI=1S/C21H18FN3O3S/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2
InChIKeyCFUKRPLKGXPYAX-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.13
Rot. Bonds7

About 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 4756778) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID4756778
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCn2ccnc2)C(c2ccc(F)cc2)C1C(=O)c1cccs1
InChIInChI=1S/C21H18FN3O3S/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2
InChIKeyCFUKRPLKGXPYAX-UHFFFAOYSA-N
XLogP3.13
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756786
5-(4-fluorophenyl)-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756780
1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 4754207
5-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 91896302
1-(3-imidazol-1-ylpropyl)-4-methyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 123671110
5-(4-chlorophenyl)-1-(3-morpholin-4-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 4756263
5-(4-chlorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(4-propan-2-yloxybenzoyl)pyrrolidine-2,3-dione
CID 4572271
5-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4750188
5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 44510049
4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2907867
2-imidazol-1-yl-1-thiophen-2-ylethanone
CID 14264751
5-(4-tert-butylphenyl)-4-(3-chloro-4-methoxybenzoyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 4047943

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 4756778) is 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(F)cc2)C1C(=O)c1cccs1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is CFUKRPLKGXPYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,17-18H,2,9-10H2.
What are the key properties of 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 411.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(3-imidazol-1-ylpropyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4756778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).