(5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione

C21H20F3N3O4 — CID 141458189

IUPAC(5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
SMILESCC[C@@]1(C)NC(=O)N(c2ccc(Oc3ccc4c(c3)[C@](C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=1S/C21H20F3N3O4/c1-4-19(2)17(28)27(18(29)26-19)13-6-8-16(25-10-13)31-14-7-5-12-11-30-20(3,15(12)9-14)21(22,23)24/h5-10H,4,11H2,1-3H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyXHBQTBHBSLUMOU-WOJBJXKFSA-N
MW435.40 g/mol
LogP4.41
Rot. Bonds4

About (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione

(5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 141458189) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID141458189
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
SMILESCC[C@@]1(C)NC(=O)N(c2ccc(Oc3ccc4c(c3)[C@](C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=1S/C21H20F3N3O4/c1-4-19(2)17(28)27(18(29)26-19)13-6-8-16(25-10-13)31-14-7-5-12-11-30-20(3,15(12)9-14)21(22,23)24/h5-10H,4,11H2,1-3H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyXHBQTBHBSLUMOU-WOJBJXKFSA-N
XLogP4.41
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione (CID 141458189) is (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione is CC[C@@]1(C)NC(=O)N(c2ccc(Oc3ccc4c(c3)[C@](C)(C(F)(F)F)OC4)nc2)C1=O.
What is the InChIKey of (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is XHBQTBHBSLUMOU-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-4-19(2)17(28)27(18(29)26-19)13-6-8-16(25-10-13)31-14-7-5-12-11-30-20(3,15(12)9-14)21(22,23)24/h5-10H,4,11H2,1-3H3,(H,26,29)/t19-,20-/m1/s1.
What are the key properties of (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
(5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 435.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-5-methyl-3-[6-[[(3R)-3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 141458189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).