(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

C23H26FN5O2 — CID 42170064

IUPAC(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ncc[nH]3)CC2)C1=O
InChIInChI=1S/C23H26FN5O2/c1-2-3-11-29-21(30)23(27-22(29)31,15-17-5-4-6-19(24)14-17)18-7-12-28(13-8-18)16-20-25-9-10-26-20/h4-6,9-10,14,18H,7-8,11-13,15-16H2,1H3,(H,25,26)(H,27,31)/t23-/m1/s1
InChIKeyAMGFLBZDUMGUJI-HSZRJFAPSA-N
MW423.49 g/mol
LogP2.32
Rot. Bonds6

About (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42170064) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42170064
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ncc[nH]3)CC2)C1=O
InChIInChI=1S/C23H26FN5O2/c1-2-3-11-29-21(30)23(27-22(29)31,15-17-5-4-6-19(24)14-17)18-7-12-28(13-8-18)16-20-25-9-10-26-20/h4-6,9-10,14,18H,7-8,11-13,15-16H2,1H3,(H,25,26)(H,27,31)/t23-/m1/s1
InChIKeyAMGFLBZDUMGUJI-HSZRJFAPSA-N
XLogP2.32
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.32
H-Bond Donors ≤ 52
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

(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-[(3-fluorophenyl)methyl]-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26274397
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-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 74497881
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179361
3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45177624
(5S)-5-[1-(2,2-dimethylpropyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
CID 42192493
(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 26327120
5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
CID 45193946
5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45170715
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195

Frequently Asked Questions

What is the IUPAC name of (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 42170064) is (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione is CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ncc[nH]3)CC2)C1=O.
What is the InChIKey of (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is AMGFLBZDUMGUJI-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-2-3-11-29-21(30)23(27-22(29)31,15-17-5-4-6-19(24)14-17)18-7-12-28(13-8-18)16-20-25-9-10-26-20/h4-6,9-10,14,18H,7-8,11-13,15-16H2,1H3,(H,25,26)(H,27,31)/t23-/m1/s1.
What are the key properties of (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 423.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42170064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).