1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C18H15F4N3O2S — CID 54587318

IUPAC1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(F)c1
InChIInChI=1S/C18H15F4N3O2S/c1-17(2)15(26)25(12-3-5-13(6-4-12)28-18(20,21)22)16(27)24(17)10-11-7-8-23-14(19)9-11/h3-9H,10H2,1-2H3
InChIKeyKTVQYUJWNKKLCQ-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.58
Rot. Bonds4

About 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54587318) has the molecular formula C18H15F4N3O2S and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID54587318
Molecular FormulaC18H15F4N3O2S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC Name1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(F)c1
InChIInChI=1S/C18H15F4N3O2S/c1-17(2)15(26)25(12-3-5-13(6-4-12)28-18(20,21)22)16(27)24(17)10-11-7-8-23-14(19)9-11/h3-9H,10H2,1-2H3
InChIKeyKTVQYUJWNKKLCQ-UHFFFAOYSA-N
XLogP4.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54587318) is 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(F)c1.
What is the InChIKey of 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is KTVQYUJWNKKLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2S/c1-17(2)15(26)25(12-3-5-13(6-4-12)28-18(20,21)22)16(27)24(17)10-11-7-8-23-14(19)9-11/h3-9H,10H2,1-2H3.
What are the key properties of 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 413.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54587318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).