N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide

C22H25F3N4O6 — CID 88673825

IUPACN-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)Cc1cn([C@@]2(C(=O)c3ccccc3)C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C22H25F3N4O6/c1-12(9-27-19(33)22(23,24)25)7-14-10-29(20(34)28-18(14)26)21(8-15(31)16(11-30)35-21)17(32)13-5-3-2-4-6-13/h2-6,10,12,15-16,30-31H,7-9,11H2,1H3,(H,27,33)(H2,26,28,34)/t12?,15-,16+,21-/m0/s1
InChIKeyLAJUNVGMDFRVLZ-XSYGPKCPSA-N
MW498.46 g/mol
LogP0.36
Rot. Bonds8

About N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide

N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 88673825) has the molecular formula C22H25F3N4O6 and a molecular weight of 498.46 g/mol. Its IUPAC name is N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
PubChem CID88673825
Molecular FormulaC22H25F3N4O6
Molecular Weight498.46 g/mol
Exact Mass498.17
IUPAC NameN-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide
SMILESCC(CNC(=O)C(F)(F)F)Cc1cn([C@@]2(C(=O)c3ccccc3)C[C@H](O)[C@@H](CO)O2)c(=O)nc1N
InChIInChI=1S/C22H25F3N4O6/c1-12(9-27-19(33)22(23,24)25)7-14-10-29(20(34)28-18(14)26)21(8-15(31)16(11-30)35-21)17(32)13-5-3-2-4-6-13/h2-6,10,12,15-16,30-31H,7-9,11H2,1H3,(H,27,33)(H2,26,28,34)/t12?,15-,16+,21-/m0/s1
InChIKeyLAJUNVGMDFRVLZ-XSYGPKCPSA-N
XLogP0.36
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide (CID 88673825) is N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide is CC(CNC(=O)C(F)(F)F)Cc1cn([C@@]2(C(=O)c3ccccc3)C[C@H](O)[C@@H](CO)O2)c(=O)nc1N.
What is the InChIKey of N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is LAJUNVGMDFRVLZ-XSYGPKCPSA-N. The full InChI is InChI=1S/C22H25F3N4O6/c1-12(9-27-19(33)22(23,24)25)7-14-10-29(20(34)28-18(14)26)21(8-15(31)16(11-30)35-21)17(32)13-5-3-2-4-6-13/h2-6,10,12,15-16,30-31H,7-9,11H2,1H3,(H,27,33)(H2,26,28,34)/t12?,15-,16+,21-/m0/s1.
What are the key properties of N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide?
N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 498.46 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[(2S,4S,5R)-2-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]-2-methylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88673825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).