2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide

C17H20F3N3O6 — CID 171608106

IUPAC2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
SMILESC=CCO[C@@H]1C[C@H](n2cc(/C=C/CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C17H20F3N3O6/c1-2-6-28-11-7-13(29-12(11)9-24)23-8-10(14(25)22-16(23)27)4-3-5-21-15(26)17(18,19)20/h2-4,8,11-13,24H,1,5-7,9H2,(H,21,26)(H,22,25,27)/b4-3+/t11-,12-,13-/m1/s1
InChIKeyZOSJOVYRIVDPDB-ZUEAMBOYSA-N
MW419.36 g/mol
LogP0.08
Rot. Bonds8

About 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide

2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide (PubChem CID 171608106) has the molecular formula C17H20F3N3O6 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
PubChem CID171608106
Molecular FormulaC17H20F3N3O6
Molecular Weight419.36 g/mol
Exact Mass419.13
IUPAC Name2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide
SMILESC=CCO[C@@H]1C[C@H](n2cc(/C=C/CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C17H20F3N3O6/c1-2-6-28-11-7-13(29-12(11)9-24)23-8-10(14(25)22-16(23)27)4-3-5-21-15(26)17(18,19)20/h2-4,8,11-13,24H,1,5-7,9H2,(H,21,26)(H,22,25,27)/b4-3+/t11-,12-,13-/m1/s1
InChIKeyZOSJOVYRIVDPDB-ZUEAMBOYSA-N
XLogP0.08
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide with MolForge

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Related Compounds

N-[3-[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 123979274
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
2,2,2-trifluoro-N-[[1-[5-(hydroxymethyl)-4-(sulfanylmethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 88873047
N-[3-[1-[(2S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 91575958
(E)-3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[2-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]prop-2-enamide
CID 87172321
[[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-(propanoylamino)prop-1-enyl]pyrimidin-1-yl]-3-(prop-2-enoxymethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165052020
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;N-[(E)-3-[1-(5-ethyl-4-hydroxyoxolan-2-yl)-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide;N-ethyl-N-propan-2-ylpropan-2-amine
CID 91377849
2,2,2-trifluoro-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57282848
3-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoic acid
CID 91043014

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide (CID 171608106) is 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide is C=CCO[C@@H]1C[C@H](n2cc(/C=C/CNC(=O)C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide?
The InChIKey is ZOSJOVYRIVDPDB-ZUEAMBOYSA-N. The full InChI is InChI=1S/C17H20F3N3O6/c1-2-6-28-11-7-13(29-12(11)9-24)23-8-10(14(25)22-16(23)27)4-3-5-21-15(26)17(18,19)20/h2-4,8,11-13,24H,1,5-7,9H2,(H,21,26)(H,22,25,27)/b4-3+/t11-,12-,13-/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide?
2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide has a molecular weight of 419.36 g/mol, XLogP of 0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(E)-3-[1-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]acetamide is sourced from PubChem (CID 171608106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).