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

C17H13ClF3N3O2S — CID 90961858

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cl)c1
InChIInChI=1S/C17H13ClF3N3O2S/c1-10-15(25)24(12-2-4-13(5-3-12)27-17(19,20)21)16(26)23(10)9-11-6-7-22-14(18)8-11/h2-8,25H,9H2,1H3
InChIKeyNSMDLIQISQZYFE-UHFFFAOYSA-N
MW415.82 g/mol
LogP4.36
Rot. Bonds4

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

1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 90961858) has the molecular formula C17H13ClF3N3O2S and a molecular weight of 415.82 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID90961858
Molecular FormulaC17H13ClF3N3O2S
Molecular Weight415.82 g/mol
Exact Mass415.04
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cl)c1
InChIInChI=1S/C17H13ClF3N3O2S/c1-10-15(25)24(12-2-4-13(5-3-12)27-17(19,20)21)16(26)23(10)9-11-6-7-22-14(18)8-11/h2-8,25H,9H2,1H3
InChIKeyNSMDLIQISQZYFE-UHFFFAOYSA-N
XLogP4.36
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.36
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-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 90961858) is 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is Cc1c(O)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccnc(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is NSMDLIQISQZYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S/c1-10-15(25)24(12-2-4-13(5-3-12)27-17(19,20)21)16(26)23(10)9-11-6-7-22-14(18)8-11/h2-8,25H,9H2,1H3.
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
1-[(2-chloro-4-pyridinyl)methyl]-4-hydroxy-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 415.82 g/mol, XLogP of 4.36, 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-5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 90961858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).