(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

C22H26FN3O3 — CID 9170689

IUPAC(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(CN(C)Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H26FN3O3/c1-22(13-12-16-6-10-19(29-3)11-7-16)20(27)26(21(28)24-22)15-25(2)14-17-4-8-18(23)9-5-17/h4-11H,12-15H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyDSQGRYPPDCCBTA-QFIPXVFZSA-N
MW399.47 g/mol
LogP3.17
Rot. Bonds8

About (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione

(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 9170689) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
PubChem CID9170689
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(CC[C@]2(C)NC(=O)N(CN(C)Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C22H26FN3O3/c1-22(13-12-16-6-10-19(29-3)11-7-16)20(27)26(21(28)24-22)15-25(2)14-17-4-8-18(23)9-5-17/h4-11H,12-15H2,1-3H3,(H,24,28)/t22-/m0/s1
InChIKeyDSQGRYPPDCCBTA-QFIPXVFZSA-N
XLogP3.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.17
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

(5S)-3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 9172017
N-[(4-ethoxyphenyl)methyl]-2-[4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 55357460
(5S)-3-[2-(2-fluorophenyl)-2-oxoethyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8507248
(5R)-3-(2-ethoxyethyl)-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8608588
(5S)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 8677038
N-(3,5-difluorophenyl)-2-[4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24571527
benzyl-[[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9169331
2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8506922
(4-chlorophenyl)methyl-[[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-methylazanium
CID 9170540
(5R)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 8507004
(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-(2-phenoxyethyl)imidazolidine-2,4-dione
CID 8506760
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-dipropylacetamide
CID 8567603

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione (CID 9170689) is (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is COc1ccc(CC[C@]2(C)NC(=O)N(CN(C)Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is DSQGRYPPDCCBTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-22(13-12-16-6-10-19(29-3)11-7-16)20(27)26(21(28)24-22)15-25(2)14-17-4-8-18(23)9-5-17/h4-11H,12-15H2,1-3H3,(H,24,28)/t22-/m0/s1.
What are the key properties of (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione?
(5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 399.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9170689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).