4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

C21H22F3N3O2S — CID 91413296

IUPAC4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1C(CC(C)C)c1ccncc1
InChIInChI=1S/C21H22F3N3O2S/c1-13(2)12-18(15-8-10-25-11-9-15)26-14(3)19(28)27(20(26)29)16-4-6-17(7-5-16)30-21(22,23)24/h4-11,13,18,28H,12H2,1-3H3
InChIKeyPJEICLIKUHVUQR-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.30
Rot. Bonds6

About 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 91413296) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID91413296
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1C(CC(C)C)c1ccncc1
InChIInChI=1S/C21H22F3N3O2S/c1-13(2)12-18(15-8-10-25-11-9-15)26-14(3)19(28)27(20(26)29)16-4-6-17(7-5-16)30-21(22,23)24/h4-11,13,18,28H,12H2,1-3H3
InChIKeyPJEICLIKUHVUQR-UHFFFAOYSA-N
XLogP5.30
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 91413296) is 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is Cc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1C(CC(C)C)c1ccncc1.
What is the InChIKey of 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is PJEICLIKUHVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c1-13(2)12-18(15-8-10-25-11-9-15)26-14(3)19(28)27(20(26)29)16-4-6-17(7-5-16)30-21(22,23)24/h4-11,13,18,28H,12H2,1-3H3.
What are the key properties of 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 437.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91413296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).