3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C19H19F3N2O6 — CID 13387400

IUPAC3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1O
InChIInChI=1S/C19H19F3N2O6/c1-2-29-10-14-13(25)8-15(30-14)23-9-12(19(20,21)22)17(27)24(18(23)28)16(26)11-6-4-3-5-7-11/h3-7,9,13-15,25H,2,8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyNWCZMBRQAPNYJT-RRFJBIMHSA-N
MW428.36 g/mol
LogP1.40
Rot. Bonds5

About 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione

3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 13387400) has the molecular formula C19H19F3N2O6 and a molecular weight of 428.36 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID13387400
Molecular FormulaC19H19F3N2O6
Molecular Weight428.36 g/mol
Exact Mass428.12
IUPAC Name3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1O
InChIInChI=1S/C19H19F3N2O6/c1-2-29-10-14-13(25)8-15(30-14)23-9-12(19(20,21)22)17(27)24(18(23)28)16(26)11-6-4-3-5-7-11/h3-7,9,13-15,25H,2,8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKeyNWCZMBRQAPNYJT-RRFJBIMHSA-N
XLogP1.40
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 13387400) is 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is CCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1O.
What is the InChIKey of 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is NWCZMBRQAPNYJT-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H19F3N2O6/c1-2-29-10-14-13(25)8-15(30-14)23-9-12(19(20,21)22)17(27)24(18(23)28)16(26)11-6-4-3-5-7-11/h3-7,9,13-15,25H,2,8,10H2,1H3/t13-,14+,15+/m0/s1.
What are the key properties of 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 428.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 13387400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).