N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C21H21F3N4O6 — CID 70451733

IUPACN-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESNC(C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NC(=O)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N4O6/c22-21(23,24)17(31)13(25)7-6-12-9-28(16-8-14(30)15(10-29)34-16)20(33)27-18(12)26-19(32)11-4-2-1-3-5-11/h1-7,9,13-16,29-30H,8,10,25H2,(H,26,27,32,33)/t13?,14-,15+,16+/m0/s1
InChIKeyVFHKTCXLKUFFEY-JAAVRUMLSA-N
MW482.42 g/mol
LogP0.61
Rot. Bonds7

About N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 70451733) has the molecular formula C21H21F3N4O6 and a molecular weight of 482.42 g/mol. Its IUPAC name is N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID70451733
Molecular FormulaC21H21F3N4O6
Molecular Weight482.42 g/mol
Exact Mass482.14
IUPAC NameN-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESNC(C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NC(=O)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N4O6/c22-21(23,24)17(31)13(25)7-6-12-9-28(16-8-14(30)15(10-29)34-16)20(33)27-18(12)26-19(32)11-4-2-1-3-5-11/h1-7,9,13-16,29-30H,8,10,25H2,(H,26,27,32,33)/t13?,14-,15+,16+/m0/s1
InChIKeyVFHKTCXLKUFFEY-JAAVRUMLSA-N
XLogP0.61
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide with MolForge

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Related Compounds

N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5S)-4-hydroxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 70451681
(E)-3-[4-(hydroxyamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 87408355
N-[1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxo-5-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrimidin-4-yl]benzamide
CID 88873104
4-acetamido-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidine-5-carboxamide
CID 174190900
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 11331209
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
[4-benzamido-1-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-2-oxopyrimidin-5-yl] benzoate
CID 10873810
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
N-[1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101240652
3-benzoyl-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57316539

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 70451733) is N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is NC(C=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NC(=O)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is VFHKTCXLKUFFEY-JAAVRUMLSA-N. The full InChI is InChI=1S/C21H21F3N4O6/c22-21(23,24)17(31)13(25)7-6-12-9-28(16-8-14(30)15(10-29)34-16)20(33)27-18(12)26-19(32)11-4-2-1-3-5-11/h1-7,9,13-16,29-30H,8,10,25H2,(H,26,27,32,33)/t13?,14-,15+,16+/m0/s1.
What are the key properties of N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 482.42 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-5,5,5-trifluoro-4-oxopent-1-enyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 70451733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).