4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one

C21H20F3N5O4 — CID 91389093

IUPAC4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one
SMILESCCCc1c(OCCCn2c(O)cn(-c3ncccn3)c2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H20F3N5O4/c1-2-5-13-15(7-6-14-17(13)33-27-18(14)21(22,23)24)32-11-4-10-28-16(30)12-29(20(28)31)19-25-8-3-9-26-19/h3,6-9,12,30H,2,4-5,10-11H2,1H3
InChIKeyYIYPTOXETNYMLV-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.72
Rot. Bonds8

About 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one

4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one (PubChem CID 91389093) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one
PubChem CID91389093
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Name4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one
SMILESCCCc1c(OCCCn2c(O)cn(-c3ncccn3)c2=O)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H20F3N5O4/c1-2-5-13-15(7-6-14-17(13)33-27-18(14)21(22,23)24)32-11-4-10-28-16(30)12-29(20(28)31)19-25-8-3-9-26-19/h3,6-9,12,30H,2,4-5,10-11H2,1H3
InChIKeyYIYPTOXETNYMLV-UHFFFAOYSA-N
XLogP3.72
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
2-(6-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyridin-3-yl)acetic acid
CID 11619338
2-(1-(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)-1H-benzo[d]imidazol-5-yl)acetic acid
CID 11655554
4-[5-[5-[(3-Ethyl-1,2-benzoxazol-6-yl)oxy]pentyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]pyridin-2-amine
CID 118491903
4-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290202
6-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290341
N-[(2,4-Dimethoxyphenyl)methyl]-2-{[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-D]pyrimidin-4-YL]oxy}acetamide
CID 53107928
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 10005243
1-Phenyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1,3-diazinane-2,4-dione
CID 10096494
N-Methyl-N-(4-pyridyl) 4-{[7-propyl-3-(trifluromethyl)-1,2-benzisoxazol-6-yl]oxy}butyramide
CID 10216509
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-5-yl-1,3-diazinane-2,4-dione
CID 10254435

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one?
The IUPAC name of 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one (CID 91389093) is 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one.
What is the SMILES notation for 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one?
The canonical SMILES for 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one is CCCc1c(OCCCn2c(O)cn(-c3ncccn3)c2=O)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one?
The InChIKey is YIYPTOXETNYMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4/c1-2-5-13-15(7-6-14-17(13)33-27-18(14)21(22,23)24)32-11-4-10-28-16(30)12-29(20(28)31)19-25-8-3-9-26-19/h3,6-9,12,30H,2,4-5,10-11H2,1H3.
What are the key properties of 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one?
4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one has a molecular weight of 463.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-ylimidazol-2-one is sourced from PubChem (CID 91389093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).