5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C21H21F3N2O5 — CID 2920844

IUPAC5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H21F3N2O5/c1-3-31-15-11-13(9-10-14(15)30-2)17-16(18(27)12-7-5-4-6-8-12)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)
InChIKeyWLLPRYOIDRRSSP-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.20
Rot. Bonds6

About 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2920844) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2920844
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C21H21F3N2O5/c1-3-31-15-11-13(9-10-14(15)30-2)17-16(18(27)12-7-5-4-6-8-12)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)
InChIKeyWLLPRYOIDRRSSP-UHFFFAOYSA-N
XLogP3.20
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2920844) is 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)ccc1OC.
What is the InChIKey of 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is WLLPRYOIDRRSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-3-31-15-11-13(9-10-14(15)30-2)17-16(18(27)12-7-5-4-6-8-12)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28).
What are the key properties of 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 438.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2920844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).