(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

C28H32FN3O2 — CID 42459377

IUPAC(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O
InChIInChI=1S/C28H32FN3O2/c1-4-5-13-32-26(33)28(30-27(32)34,18-22-7-6-8-25(29)17-22)24-11-14-31(15-12-24)19-23-10-9-20(2)21(3)16-23/h6-10,16-17,24H,11-15,18-19H2,1-3H3,(H,30,34)/t28-/m0/s1
InChIKeyCMUCLLYSKBGCCT-NDEPHWFRSA-N
MW461.58 g/mol
LogP4.21
Rot. Bonds6

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

(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 42459377) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID42459377
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O
InChIInChI=1S/C28H32FN3O2/c1-4-5-13-32-26(33)28(30-27(32)34,18-22-7-6-8-25(29)17-22)24-11-14-31(15-12-24)19-23-10-9-20(2)21(3)16-23/h6-10,16-17,24H,11-15,18-19H2,1-3H3,(H,30,34)/t28-/m0/s1
InChIKeyCMUCLLYSKBGCCT-NDEPHWFRSA-N
XLogP4.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.21
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

(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
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42170064
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-[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
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-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45170074
(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42501552
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione (CID 42459377) is (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione is CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(C)c(C)c3)CC2)C1=O.
What is the InChIKey of (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is CMUCLLYSKBGCCT-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-4-5-13-32-26(33)28(30-27(32)34,18-22-7-6-8-25(29)17-22)24-11-14-31(15-12-24)19-23-10-9-20(2)21(3)16-23/h6-10,16-17,24H,11-15,18-19H2,1-3H3,(H,30,34)/t28-/m0/s1.
What are the key properties of (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione?
(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 461.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 42459377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).