1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

C16H11ClF3N3O2S — CID 90699320

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESO=c1n(Cc2ccnc(Cl)c2)cc(O)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-13-7-10(5-6-21-13)8-22-9-14(24)23(15(22)25)11-1-3-12(4-2-11)26-16(18,19)20/h1-7,9,24H,8H2
InChIKeyQHNOTHIYKIEIJB-UHFFFAOYSA-N
MW401.80 g/mol
LogP4.05
Rot. Bonds4

About 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 90699320) has the molecular formula C16H11ClF3N3O2S and a molecular weight of 401.80 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID90699320
Molecular FormulaC16H11ClF3N3O2S
Molecular Weight401.80 g/mol
Exact Mass401.02
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESO=c1n(Cc2ccnc(Cl)c2)cc(O)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H11ClF3N3O2S/c17-13-7-10(5-6-21-13)8-22-9-14(24)23(15(22)25)11-1-3-12(4-2-11)26-16(18,19)20/h1-7,9,24H,8H2
InChIKeyQHNOTHIYKIEIJB-UHFFFAOYSA-N
XLogP4.05
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 90699320) is 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is O=c1n(Cc2ccnc(Cl)c2)cc(O)n1-c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is QHNOTHIYKIEIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2S/c17-13-7-10(5-6-21-13)8-22-9-14(24)23(15(22)25)11-1-3-12(4-2-11)26-16(18,19)20/h1-7,9,24H,8H2.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 401.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 90699320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).