3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione

C17H14ClF3N4O4 — CID 170097962

IUPAC3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1cc(C(F)(F)F)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H14ClF3N4O4/c1-24-7-11(17(19,20)21)15(27)25(16(24)28)8-14-22-13(23-29-14)6-12(26)9-2-4-10(18)5-3-9/h2-5,7,12,26H,6,8H2,1H3/t12-/m0/s1
InChIKeyCIFJGVMLCJLHJQ-LBPRGKRZSA-N
MW430.77 g/mol
LogP1.93
Rot. Bonds5

About 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione

3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 170097962) has the molecular formula C17H14ClF3N4O4 and a molecular weight of 430.77 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID170097962
Molecular FormulaC17H14ClF3N4O4
Molecular Weight430.77 g/mol
Exact Mass430.07
IUPAC Name3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1cc(C(F)(F)F)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O
InChIInChI=1S/C17H14ClF3N4O4/c1-24-7-11(17(19,20)21)15(27)25(16(24)28)8-14-22-13(23-29-14)6-12(26)9-2-4-10(18)5-3-9/h2-5,7,12,26H,6,8H2,1H3/t12-/m0/s1
InChIKeyCIFJGVMLCJLHJQ-LBPRGKRZSA-N
XLogP1.93
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.77
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrimidine-2,4-dione
CID 169129278
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpyrimidin-4-one
CID 170422413
6-amino-3-chloro-1-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 176872231
5-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-dimethylimidazo[4,5-d]pyridazine-2,4-dione
CID 166011867
5-chloro-3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,4-dioxo-1H-pyrimidine-6-carbonitrile
CID 169129251
1-[[3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 126752270
3-[[3-[(2R)-2-(4-chlorophenyl)-1,1-dideuterio-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethyl-1,3,5-triazin-1-ium-2,4-dione
CID 177129694
5-amino-2-[[3-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpyridazin-3-one
CID 169128836
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222
2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-[(1R)-1,2-dihydroxyethyl]-4-methylpyridazin-3-one
CID 170090745
4-chloro-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-5-(3-hydroxyoxetan-3-yl)pyridazin-3-one
CID 169128808
5-amino-2-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-4-(trideuteriomethyl)pyridazin-3-one
CID 176733417

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 170097962) is 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione is Cn1cc(C(F)(F)F)c(=O)n(Cc2nc(C[C@H](O)c3ccc(Cl)cc3)no2)c1=O.
What is the InChIKey of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is CIFJGVMLCJLHJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H14ClF3N4O4/c1-24-7-11(17(19,20)21)15(27)25(16(24)28)8-14-22-13(23-29-14)6-12(26)9-2-4-10(18)5-3-9/h2-5,7,12,26H,6,8H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 430.77 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170097962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).