4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one

C22H23F3N4O4 — CID 91194836

IUPAC4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
SMILESO=c1n(C(OCCN2CCCC2)c2ccncc2)cc(O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O4/c23-22(24,25)33-18-5-3-17(4-6-18)29-19(30)15-28(21(29)31)20(16-7-9-26-10-8-16)32-14-13-27-11-1-2-12-27/h3-10,15,20,30H,1-2,11-14H2
InChIKeyDQBWSSRQEAZXFY-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.30
Rot. Bonds8

About 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one

4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one (PubChem CID 91194836) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
PubChem CID91194836
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one
SMILESO=c1n(C(OCCN2CCCC2)c2ccncc2)cc(O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O4/c23-22(24,25)33-18-5-3-17(4-6-18)29-19(30)15-28(21(29)31)20(16-7-9-26-10-8-16)32-14-13-27-11-1-2-12-27/h3-10,15,20,30H,1-2,11-14H2
InChIKeyDQBWSSRQEAZXFY-UHFFFAOYSA-N
XLogP3.30
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one?
The IUPAC name of 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one (CID 91194836) is 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one.
What is the SMILES notation for 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one?
The canonical SMILES for 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one is O=c1n(C(OCCN2CCCC2)c2ccncc2)cc(O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one?
The InChIKey is DQBWSSRQEAZXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c23-22(24,25)33-18-5-3-17(4-6-18)29-19(30)15-28(21(29)31)20(16-7-9-26-10-8-16)32-14-13-27-11-1-2-12-27/h3-10,15,20,30H,1-2,11-14H2.
What are the key properties of 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one?
4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one has a molecular weight of 464.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[pyridin-4-yl(2-pyrrolidin-1-ylethoxy)methyl]-3-[4-(trifluoromethoxy)phenyl]imidazol-2-one is sourced from PubChem (CID 91194836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).