(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

C24H31FN4O3 — CID 26327120

IUPAC(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCC#CC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1
InChIInChI=1S/C24H31FN4O3/c1-4-7-21(30)28-14-10-19(11-15-28)24(17-18-8-5-9-20(25)16-18)22(31)29(23(32)26-24)13-6-12-27(2)3/h5,8-9,16,19H,6,10-15,17H2,1-3H3,(H,26,32)/t24-/m0/s1
InChIKeyWAIXOOKOLNCVLX-DEOSSOPVSA-N
MW442.54 g/mol
LogP1.87
Rot. Bonds7

About (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 26327120) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID26327120
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCC#CC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1
InChIInChI=1S/C24H31FN4O3/c1-4-7-21(30)28-14-10-19(11-15-28)24(17-18-8-5-9-20(25)16-18)22(31)29(23(32)26-24)13-6-12-27(2)3/h5,8-9,16,19H,6,10-15,17H2,1-3H3,(H,26,32)/t24-/m0/s1
InChIKeyWAIXOOKOLNCVLX-DEOSSOPVSA-N
XLogP1.87
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.87
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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Related Compounds

5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 118756982
(5R)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-4-methylpent-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42275547
(5R)-5-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 26356509
(5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42434168
(5R)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42440531
5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45183370
5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 45172064
(5S)-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42342271
(5S)-3-[3-(dimethylamino)propyl]-5-[1-[(2R)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42435568
(5R)-3-[3-(dimethylamino)propyl]-5-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42435564
3-[3-(dimethylamino)propyl]-5-[1-(2-methylbutanoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 45202182
5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45178399

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 26327120) is (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione is CC#CC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1.
What is the InChIKey of (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is WAIXOOKOLNCVLX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-4-7-21(30)28-14-10-19(11-15-28)24(17-18-8-5-9-20(25)16-18)22(31)29(23(32)26-24)13-6-12-27(2)3/h5,8-9,16,19H,6,10-15,17H2,1-3H3,(H,26,32)/t24-/m0/s1.
What are the key properties of (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 442.54 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 26327120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).