(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C28H35FN4O3 — CID 42383095

IUPAC(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3ccccc3F)CC2)C1=O
InChIInChI=1S/C28H35FN4O3/c1-31(2)18-19-33-26(35)28(30-27(33)36,15-12-21-8-4-3-5-9-21)23-13-16-32(17-14-23)25(34)20-22-10-6-7-11-24(22)29/h3-11,23H,12-20H2,1-2H3,(H,30,36)/t28-/m0/s1
InChIKeyVBTXLEQUTFRERQ-NDEPHWFRSA-N
MW494.61 g/mol
LogP3.09
Rot. Bonds9

About (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 42383095) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID42383095
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3ccccc3F)CC2)C1=O
InChIInChI=1S/C28H35FN4O3/c1-31(2)18-19-33-26(35)28(30-27(33)36,15-12-21-8-4-3-5-9-21)23-13-16-32(17-14-23)25(34)20-22-10-6-7-11-24(22)29/h3-11,23H,12-20H2,1-2H3,(H,30,36)/t28-/m0/s1
InChIKeyVBTXLEQUTFRERQ-NDEPHWFRSA-N
XLogP3.09
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42465176
3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 118756780
(5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42406087
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45216723
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26281178
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42473051
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26341080
3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45177624
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42247873
(5R)-3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42440531
5-[1-(2-cyclopentylacetyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 118756982
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42463193

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 42383095) is (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3ccccc3F)CC2)C1=O.
What is the InChIKey of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is VBTXLEQUTFRERQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-31(2)18-19-33-26(35)28(30-27(33)36,15-12-21-8-4-3-5-9-21)23-13-16-32(17-14-23)25(34)20-22-10-6-7-11-24(22)29/h3-11,23H,12-20H2,1-2H3,(H,30,36)/t28-/m0/s1.
What are the key properties of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 494.61 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42383095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).