[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate

C23H19F2N3O5 — CID 20871291

IUPAC[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ccn([C@H]2CC(F)(F)[C@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H19F2N3O5/c24-23(25)13-19(33-17(23)14-32-21(30)16-9-5-2-6-10-16)28-12-11-18(27-22(28)31)26-20(29)15-7-3-1-4-8-15/h1-12,17,19H,13-14H2,(H,26,27,29,31)/t17-,19+/m0/s1
InChIKeyDMPOOQOSBXWDCX-PKOBYXMFSA-N
MW455.42 g/mol
LogP3.28
Rot. Bonds6

About [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate

[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate (PubChem CID 20871291) has the molecular formula C23H19F2N3O5 and a molecular weight of 455.42 g/mol. Its IUPAC name is [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
PubChem CID20871291
Molecular FormulaC23H19F2N3O5
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
SMILESO=C(Nc1ccn([C@H]2CC(F)(F)[C@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1
InChIInChI=1S/C23H19F2N3O5/c24-23(25)13-19(33-17(23)14-32-21(30)16-9-5-2-6-10-16)28-12-11-18(27-22(28)31)26-20(29)15-7-3-1-4-8-15/h1-12,17,19H,13-14H2,(H,26,27,29,31)/t17-,19+/m0/s1
InChIKeyDMPOOQOSBXWDCX-PKOBYXMFSA-N
XLogP3.28
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate 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

[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 97487692
[5-(4-benzamido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 155887060
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
N-[1-[(2R,4S)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 504298
N-[1-[(2R,4R,5R)-4-[bis(2-methylphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66629024
[(2S)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 131730078
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
[(2S,4R)-4-(4-benzamido-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 68776279
N-[1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 678698
[(1R,2R,4S)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-(hydroxymethyl)cyclobutyl]methyl benzoate
CID 101025750
[(2R,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(iodosulfanyloxymethyl)oxolan-3-yl] benzoate
CID 166955764
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate (CID 20871291) is [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate is O=C(Nc1ccn([C@H]2CC(F)(F)[C@H](COC(=O)c3ccccc3)O2)c(=O)n1)c1ccccc1.
What is the InChIKey of [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate?
The InChIKey is DMPOOQOSBXWDCX-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H19F2N3O5/c24-23(25)13-19(33-17(23)14-32-21(30)16-9-5-2-6-10-16)28-12-11-18(27-22(28)31)26-20(29)15-7-3-1-4-8-15/h1-12,17,19H,13-14H2,(H,26,27,29,31)/t17-,19+/m0/s1.
What are the key properties of [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate?
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate has a molecular weight of 455.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 20871291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).