3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione

C26H28FN3O3 — CID 74497881

IUPAC3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(Cc2cccc(F)c2)(C2CCN(CC=Cc3ccco3)CC2)C1=O
InChIInChI=1S/C26H28FN3O3/c1-2-3-14-30-24(31)26(28-25(30)32,19-20-7-4-8-22(27)18-20)21-11-15-29(16-12-21)13-5-9-23-10-6-17-33-23/h4-10,17-18,21H,11-16,19H2,1H3,(H,28,32)
InChIKeyVHRUZLGAUFEQSM-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.70
Rot. Bonds7

About 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione

3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 74497881) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID74497881
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(Cc2cccc(F)c2)(C2CCN(CC=Cc3ccco3)CC2)C1=O
InChIInChI=1S/C26H28FN3O3/c1-2-3-14-30-24(31)26(28-25(30)32,19-20-7-4-8-22(27)18-20)21-11-15-29(16-12-21)13-5-9-23-10-6-17-33-23/h4-10,17-18,21H,11-16,19H2,1H3,(H,28,32)
InChIKeyVHRUZLGAUFEQSM-UHFFFAOYSA-N
XLogP3.70
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 74497881) is 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione is CC#CCN1C(=O)NC(Cc2cccc(F)c2)(C2CCN(CC=Cc3ccco3)CC2)C1=O.
What is the InChIKey of 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is VHRUZLGAUFEQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-2-3-14-30-24(31)26(28-25(30)32,19-20-7-4-8-22(27)18-20)21-11-15-29(16-12-21)13-5-9-23-10-6-17-33-23/h4-10,17-18,21H,11-16,19H2,1H3,(H,28,32).
What are the key properties of 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione?
3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 449.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 74497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).