(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione

C21H17F3N2O4 — CID 52533141

IUPAC(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2cccc(OCC(F)(F)F)c2)C1=O
InChIInChI=1S/C21H17F3N2O4/c1-20(17-10-14-6-2-3-8-16(14)30-17)18(27)26(19(28)25-20)11-13-5-4-7-15(9-13)29-12-21(22,23)24/h2-10H,11-12H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyLQUSJWZCGKPCIQ-FQEVSTJZSA-N
MW418.37 g/mol
LogP4.34
Rot. Bonds5

About (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione

(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione (PubChem CID 52533141) has the molecular formula C21H17F3N2O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione
PubChem CID52533141
Molecular FormulaC21H17F3N2O4
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2cccc(OCC(F)(F)F)c2)C1=O
InChIInChI=1S/C21H17F3N2O4/c1-20(17-10-14-6-2-3-8-16(14)30-17)18(27)26(19(28)25-20)11-13-5-4-7-15(9-13)29-12-21(22,23)24/h2-10H,11-12H2,1H3,(H,25,28)/t20-/m0/s1
InChIKeyLQUSJWZCGKPCIQ-FQEVSTJZSA-N
XLogP4.34
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.34
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-benzofuran-2-yl)-5-methyl-3-(1,2-oxazol-5-ylmethyl)imidazolidine-2,4-dione
CID 75479091
(5R)-5-(1-benzofuran-2-yl)-3-[(5-bromothiophen-3-yl)methyl]-5-methylimidazolidine-2,4-dione
CID 94870299
5-(1-benzofuran-2-yl)-5-methyl-3-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]imidazolidine-2,4-dione
CID 55860422
5-(1-benzofuran-2-yl)-5-methyl-3-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazolidine-2,4-dione
CID 17410607
(5R)-5-(1-benzofuran-2-yl)-3-[(5-bromo-2-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 95630729
(5S)-5-(1-benzofuran-2-yl)-3-(3,3-dimethyl-2-oxobutyl)-5-methylimidazolidine-2,4-dione
CID 40854425
5-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione
CID 55923174
5-methyl-5-phenyl-3-[(3-phenylmethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 60603827
5-(1-benzofuran-2-yl)-3-[(5-bromo-2-methoxyphenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 55442400
(5R)-5-(1-benzofuran-2-yl)-5-methyl-3-[(E)-3-phenylprop-2-enyl]imidazolidine-2,4-dione
CID 40767489
(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
CID 30735078
(5R)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
CID 30735083

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione (CID 52533141) is (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione is C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2cccc(OCC(F)(F)F)c2)C1=O.
What is the InChIKey of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione?
The InChIKey is LQUSJWZCGKPCIQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F3N2O4/c1-20(17-10-14-6-2-3-8-16(14)30-17)18(27)26(19(28)25-20)11-13-5-4-7-15(9-13)29-12-21(22,23)24/h2-10H,11-12H2,1H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione?
(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione has a molecular weight of 418.37 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52533141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).