3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C28H30FN3O3 — CID 45177624

IUPAC3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C28H30FN3O3/c1-2-3-16-32-26(34)28(30-27(32)35,15-12-21-8-5-4-6-9-21)23-13-17-31(18-14-23)25(33)20-22-10-7-11-24(29)19-22/h4-11,19,23H,12-18,20H2,1H3,(H,30,35)
InChIKeyZCTAKXFFLAKBAG-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.55
Rot. Bonds7

About 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 45177624) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID45177624
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O
InChIInChI=1S/C28H30FN3O3/c1-2-3-16-32-26(34)28(30-27(32)35,15-12-21-8-5-4-6-9-21)23-13-17-31(18-14-23)25(33)20-22-10-7-11-24(29)19-22/h4-11,19,23H,12-18,20H2,1H3,(H,30,35)
InChIKeyZCTAKXFFLAKBAG-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynyl-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45171654
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42380464
3-but-2-ynyl-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 42343846
5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45180784
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45197542
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42383095
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179361
(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 42459377
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42170064

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 45177624) is 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O.
What is the InChIKey of 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is ZCTAKXFFLAKBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-2-3-16-32-26(34)28(30-27(32)35,15-12-21-8-5-4-6-9-21)23-13-17-31(18-14-23)25(33)20-22-10-7-11-24(29)19-22/h4-11,19,23H,12-18,20H2,1H3,(H,30,35).
What are the key properties of 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 475.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45177624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).