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

C27H32F2N4O3 — CID 42406087

IUPAC(5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1=O
InChIInChI=1S/C27H32F2N4O3/c1-31(2)16-17-33-25(35)27(30-26(33)36,13-10-19-6-4-3-5-7-19)21-11-14-32(15-12-21)24(34)20-8-9-22(28)23(29)18-20/h3-9,18,21H,10-17H2,1-2H3,(H,30,36)/t27-/m0/s1
InChIKeyFSGANHHLBCASES-MHZLTWQESA-N
MW498.57 g/mol
LogP3.30
Rot. Bonds8

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

(5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 42406087) has the molecular formula C27H32F2N4O3 and a molecular weight of 498.57 g/mol. Its IUPAC name is (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID42406087
Molecular FormulaC27H32F2N4O3
Molecular Weight498.57 g/mol
Exact Mass498.24
IUPAC Name(5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1=O
InChIInChI=1S/C27H32F2N4O3/c1-31(2)16-17-33-25(35)27(30-26(33)36,13-10-19-6-4-3-5-7-19)21-11-14-32(15-12-21)24(34)20-8-9-22(28)23(29)18-20/h3-9,18,21H,10-17H2,1-2H3,(H,30,36)/t27-/m0/s1
InChIKeyFSGANHHLBCASES-MHZLTWQESA-N
XLogP3.30
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.30
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

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-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42465176
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42383095
3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 118756780
5-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
CID 45206964
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42380464
(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-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-[1-(2-phenylethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42440531
(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-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45250817
(5S)-5-(1-but-2-ynoylpiperidin-4-yl)-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 26327120

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 42406087) is (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CN(C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)C1=O.
What is the InChIKey of (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is FSGANHHLBCASES-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32F2N4O3/c1-31(2)16-17-33-25(35)27(30-26(33)36,13-10-19-6-4-3-5-7-19)21-11-14-32(15-12-21)24(34)20-8-9-22(28)23(29)18-20/h3-9,18,21H,10-17H2,1-2H3,(H,30,36)/t27-/m0/s1.
What are the key properties of (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 498.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42406087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).