cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C41H41FN4O3 — CID 159433169

IUPACcyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc(C)n(-c2ccc(F)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H25FN4O3.C12H16/c1-3-6-26-25(28(35)34(18(2)31-26)22-15-13-21(30)14-16-22)17-19-9-11-20(12-10-19)23-7-4-5-8-24(23)27-32-29(36)37-33-27;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-5,7-16H,3,6,17H2,1-2H3,(H,32,33,36);1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyLRFXLUDAWAFJME-UHFFFAOYSA-N
MW656.80 g/mol
LogP8.97
Rot. Bonds8

About cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 159433169) has the molecular formula C41H41FN4O3 and a molecular weight of 656.80 g/mol. Its IUPAC name is cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Namecyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID159433169
Molecular FormulaC41H41FN4O3
Molecular Weight656.80 g/mol
Exact Mass656.32
IUPAC Namecyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCc1nc(C)n(-c2ccc(F)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H25FN4O3.C12H16/c1-3-6-26-25(28(35)34(18(2)31-26)22-15-13-21(30)14-16-22)17-19-9-11-20(12-10-19)23-7-4-5-8-24(23)27-32-29(36)37-33-27;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-5,7-16H,3,6,17H2,1-2H3,(H,32,33,36);1,3-4,7-8,12H,2,5-6,9-10H2
InChIKeyLRFXLUDAWAFJME-UHFFFAOYSA-N
XLogP8.97
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

sodium;3-[2-[4-[[1-(4-cyclobutyloxyphenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053186
3-[2-[4-[[4-butyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955812
potassium;hydride;3-[2-[4-[[1-[4-(1-methoxypropan-2-yloxy)phenyl]-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173052936
sodium;3-[2-[4-[[4-butyl-1-(4-ethoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053057
CID 172803114
CID 172803114
potassium;3-[2-[4-[[1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173052973
potassium;3-[2-[4-[[4-butyl-1-(cyclohexylmethyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173053131
3-[2-[4-[(4-butyl-2-methoxy-6-oxo-1-phenylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955811
3-[2-[4-[[2-methyl-1-[(4-methylsulfinylphenyl)methyl]-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136601129
3-[2-[4-[(4-amino-2-methyl-6-propylpyrimidin-5-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143886498
3-[2-[4-[[5-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-6-oxo-2-propylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 153392786
CID 162167558
CID 162167558

Frequently Asked Questions

What is the IUPAC name of cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 159433169) is cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1nc(C)n(-c2ccc(F)cc2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.c1ccc(C2CCCCC2)cc1.
What is the InChIKey of cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LRFXLUDAWAFJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O3.C12H16/c1-3-6-26-25(28(35)34(18(2)31-26)22-15-13-21(30)14-16-22)17-19-9-11-20(12-10-19)23-7-4-5-8-24(23)27-32-29(36)37-33-27;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h4-5,7-16H,3,6,17H2,1-2H3,(H,32,33,36);1,3-4,7-8,12H,2,5-6,9-10H2.
What are the key properties of cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 656.80 g/mol, XLogP of 8.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylbenzene;3-[2-[4-[[1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylpyrimidin-5-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 159433169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).