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

C21H21F3N4O2S — CID 91543620

IUPAC4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESO=c1n(C(c2ccncc2)C2CCCCN2)cc(O)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)31-16-6-4-15(5-7-16)28-18(29)13-27(20(28)30)19(14-8-11-25-12-9-14)17-3-1-2-10-26-17/h4-9,11-13,17,19,26,29H,1-3,10H2
InChIKeyNTHRMTAJROCXHA-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.08
Rot. Bonds5

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

4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 91543620) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID91543620
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESO=c1n(C(c2ccncc2)C2CCCCN2)cc(O)n1-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O2S/c22-21(23,24)31-16-6-4-15(5-7-16)28-18(29)13-27(20(28)30)19(14-8-11-25-12-9-14)17-3-1-2-10-26-17/h4-9,11-13,17,19,26,29H,1-3,10H2
InChIKeyNTHRMTAJROCXHA-UHFFFAOYSA-N
XLogP4.08
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 91543620) is 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is O=c1n(C(c2ccncc2)C2CCCCN2)cc(O)n1-c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is NTHRMTAJROCXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c22-21(23,24)31-16-6-4-15(5-7-16)28-18(29)13-27(20(28)30)19(14-8-11-25-12-9-14)17-3-1-2-10-26-17/h4-9,11-13,17,19,26,29H,1-3,10H2.
What are the key properties of 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 450.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[piperidin-2-yl(pyridin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91543620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).