(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione

C20H15F3N2O4 — CID 122519954

IUPAC(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione
SMILESC#Cc1ccc(N2C(=O)N(C)[C@](CO)(c3ccc(O)cc3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O4/c1-3-12-4-7-14(10-16(12)20(21,22)23)25-17(28)19(11-26,24(2)18(25)29)13-5-8-15(27)9-6-13/h1,4-10,26-27H,11H2,2H3/t19-/m1/s1
InChIKeyWAKQZYCMRIUCAE-LJQANCHMSA-N
MW404.34 g/mol
LogP2.68
Rot. Bonds3

About (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione

(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione (PubChem CID 122519954) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione
PubChem CID122519954
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione
SMILESC#Cc1ccc(N2C(=O)N(C)[C@](CO)(c3ccc(O)cc3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C20H15F3N2O4/c1-3-12-4-7-14(10-16(12)20(21,22)23)25-17(28)19(11-26,24(2)18(25)29)13-5-8-15(27)9-6-13/h1,4-10,26-27H,11H2,2H3/t19-/m1/s1
InChIKeyWAKQZYCMRIUCAE-LJQANCHMSA-N
XLogP2.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione (CID 122519954) is (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione is C#Cc1ccc(N2C(=O)N(C)[C@](CO)(c3ccc(O)cc3)C2=O)cc1C(F)(F)F.
What is the InChIKey of (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione?
The InChIKey is WAKQZYCMRIUCAE-LJQANCHMSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-3-12-4-7-14(10-16(12)20(21,22)23)25-17(28)19(11-26,24(2)18(25)29)13-5-8-15(27)9-6-13/h1,4-10,26-27H,11H2,2H3/t19-/m1/s1.
What are the key properties of (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione?
(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione has a molecular weight of 404.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 122519954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).