2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide

C23H23F3N4O9 — CID 87172416

IUPAC2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
SMILESCC(OCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23F3N4O9/c1-12(15-5-4-13(7-16(15)30(36)37)3-2-6-27-21(34)23(24,25)26)38-11-14-9-29(22(35)28-20(14)33)19-8-17(32)18(10-31)39-19/h4-5,7,9,12,17-19,31-32H,6,8,10-11H2,1H3,(H,27,34)(H,28,33,35)/t12?,17?,18-,19-/m0/s1
InChIKeyXBMJZNNQZGPBIW-FOLHBFKUSA-N
MW556.45 g/mol
LogP0.39
Rot. Bonds8

About 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide

2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide (PubChem CID 87172416) has the molecular formula C23H23F3N4O9 and a molecular weight of 556.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
PubChem CID87172416
Molecular FormulaC23H23F3N4O9
Molecular Weight556.45 g/mol
Exact Mass556.14
IUPAC Name2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
SMILESCC(OCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23F3N4O9/c1-12(15-5-4-13(7-16(15)30(36)37)3-2-6-27-21(34)23(24,25)26)38-11-14-9-29(22(35)28-20(14)33)19-8-17(32)18(10-31)39-19/h4-5,7,9,12,17-19,31-32H,6,8,10-11H2,1H3,(H,27,34)(H,28,33,35)/t12?,17?,18-,19-/m0/s1
InChIKeyXBMJZNNQZGPBIW-FOLHBFKUSA-N
XLogP0.39
TPSA186.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide with MolForge

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Related Compounds

5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91225166
2,2,2-trifluoro-N-[[4-[[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]methyl]acetamide
CID 88967462
5-(bromomethyl)-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-iodo-2-nitrophenyl)methoxymethyl]pyrimidine-2,4-dione;2,2,2-trifluoro-N-[3-[4-[[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxymethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 159428526
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione
CID 58520479
5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268878
[[(2R,3R,5R)-5-[4-amino-5-[[2-methyl-1-[2-nitro-4-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]phenyl]propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159358870
5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268864
tert-butyl 5-(bromomethyl)-3-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidine-1-carboxylate;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1R)-2-methyl-1-[2-nitro-4-(6,6,6-trifluoro-5-oxohex-1-ynyl)phenyl]propoxy]methyl]pyrimidine-2,4-dione
CID 160611934
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
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
CID 90663583
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione
CID 69094638

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide (CID 87172416) is 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide is CC(OCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O)c1ccc(C#CCNC(=O)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
The InChIKey is XBMJZNNQZGPBIW-FOLHBFKUSA-N. The full InChI is InChI=1S/C23H23F3N4O9/c1-12(15-5-4-13(7-16(15)30(36)37)3-2-6-27-21(34)23(24,25)26)38-11-14-9-29(22(35)28-20(14)33)19-8-17(32)18(10-31)39-19/h4-5,7,9,12,17-19,31-32H,6,8,10-11H2,1H3,(H,27,34)(H,28,33,35)/t12?,17?,18-,19-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide?
2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide has a molecular weight of 556.45 g/mol, XLogP of 0.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 87172416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).