(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

C22H18F4N2O4 — CID 87253587

IUPAC(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(COCCF)n2c(n1)O[C@H](COc1ccc(-c3cc(F)cc(F)c3F)cc1)C2
InChIInChI=1S/C22H18F4N2O4/c23-5-6-30-11-15-9-20(29)27-22-28(15)10-17(32-22)12-31-16-3-1-13(2-4-16)18-7-14(24)8-19(25)21(18)26/h1-4,7-9,17H,5-6,10-12H2/t17-/m0/s1
InChIKeyKZYZERZOYPQCJK-KRWDZBQOSA-N
MW450.39 g/mol
LogP3.65
Rot. Bonds8

About (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one

(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (PubChem CID 87253587) has the molecular formula C22H18F4N2O4 and a molecular weight of 450.39 g/mol. Its IUPAC name is (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
PubChem CID87253587
Molecular FormulaC22H18F4N2O4
Molecular Weight450.39 g/mol
Exact Mass450.12
IUPAC Name(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
SMILESO=c1cc(COCCF)n2c(n1)O[C@H](COc1ccc(-c3cc(F)cc(F)c3F)cc1)C2
InChIInChI=1S/C22H18F4N2O4/c23-5-6-30-11-15-9-20(29)27-22-28(15)10-17(32-22)12-31-16-3-1-13(2-4-16)18-7-14(24)8-19(25)21(18)26/h1-4,7-9,17H,5-6,10-12H2/t17-/m0/s1
InChIKeyKZYZERZOYPQCJK-KRWDZBQOSA-N
XLogP3.65
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123626445
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-(propan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 123393352
2-[[4-(2,5-difluorophenyl)-2-fluorophenoxy]methyl]-5-(oxolan-2-ylmethoxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060215
(2S)-2-[[4-(2,3-dimethylphenyl)phenoxy]methyl]-5-methyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060140
(2S)-2-[[4-(2,2-dimethylpropyl)phenoxy]methyl]-5-(fluoromethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 51029948
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-(2-hydroxyethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061011
2-[[4-(9-bicyclo[3.3.1]nonanyl)phenoxy]methyl]-5-ethyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 68526361
(2S)-2-[[4-(2,3-dichlorophenyl)phenoxy]methyl]-5-phenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060094
(2S)-2-[(4-cyclohexylphenoxy)methyl]-5-(oxan-2-yloxymethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67061026
(2S)-2-[[4-(3,3-difluorocyclohexyl)phenoxy]methyl]-5-(pyrrolidin-1-ylmethyl)-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 154461891
2-[[4-(2-ethylphenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 67060075
(2S)-5-(benzenesulfonylmethyl)-2-[(4-cyclohexylphenoxy)methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one
CID 25072999

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one (CID 87253587) is (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is O=c1cc(COCCF)n2c(n1)O[C@H](COc1ccc(-c3cc(F)cc(F)c3F)cc1)C2.
What is the InChIKey of (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KZYZERZOYPQCJK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18F4N2O4/c23-5-6-30-11-15-9-20(29)27-22-28(15)10-17(32-22)12-31-16-3-1-13(2-4-16)18-7-14(24)8-19(25)21(18)26/h1-4,7-9,17H,5-6,10-12H2/t17-/m0/s1.
What are the key properties of (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one?
(2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one has a molecular weight of 450.39 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2-fluoroethoxymethyl)-2-[[4-(2,3,5-trifluorophenyl)phenoxy]methyl]-2,3-dihydro-[1,3]oxazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 87253587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).