3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione

C17H17F4N3O5S — CID 121396458

IUPAC3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione
SMILESCc1cc(F)c(N2C(=O)NC(C(=O)N3CCOCC3)C2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C17H17F4N3O5S/c1-9-6-10(18)11(7-12(9)30(28)8-17(19,20)21)24-15(26)13(22-16(24)27)14(25)23-2-4-29-5-3-23/h6-7,13H,2-5,8H2,1H3,(H,22,27)
InChIKeyBIQGGWGXYYRIGB-UHFFFAOYSA-N
MW451.40 g/mol
LogP1.09
Rot. Bonds4

About 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione

3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione (PubChem CID 121396458) has the molecular formula C17H17F4N3O5S and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione
PubChem CID121396458
Molecular FormulaC17H17F4N3O5S
Molecular Weight451.40 g/mol
Exact Mass451.08
IUPAC Name3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione
SMILESCc1cc(F)c(N2C(=O)NC(C(=O)N3CCOCC3)C2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C17H17F4N3O5S/c1-9-6-10(18)11(7-12(9)30(28)8-17(19,20)21)24-15(26)13(22-16(24)27)14(25)23-2-4-29-5-3-23/h6-7,13H,2-5,8H2,1H3,(H,22,27)
InChIKeyBIQGGWGXYYRIGB-UHFFFAOYSA-N
XLogP1.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-[2,4-dimethyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]imidazolidine
CID 151810783
1-(2,2-difluoropropylsulfinyl)-4-fluoro-2,5-dimethylbenzene
CID 134569643
2-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)anilino]methyl]-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 152904092
[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491417
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
CID 2377246
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
CID 134569805
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 165431893
(5S)-3-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 95571346
N'-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-6-methylpyridine-3-carboximidamide
CID 134569588
3-[5-[(S)-2,2-difluoropropylsulfinyl]-2-fluoro-4-methylphenyl]quinazolin-4-one
CID 90305850
(4-tert-butyl-3-fluoro-5-methylphenyl) morpholine-4-carboxylate
CID 170256949

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione (CID 121396458) is 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione is Cc1cc(F)c(N2C(=O)NC(C(=O)N3CCOCC3)C2=O)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione?
The InChIKey is BIQGGWGXYYRIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O5S/c1-9-6-10(18)11(7-12(9)30(28)8-17(19,20)21)24-15(26)13(22-16(24)27)14(25)23-2-4-29-5-3-23/h6-7,13H,2-5,8H2,1H3,(H,22,27).
What are the key properties of 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione?
3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione has a molecular weight of 451.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-5-(morpholine-4-carbonyl)imidazolidine-2,4-dione is sourced from PubChem (CID 121396458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).