5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C21H21F3N2O5 — CID 4079286

IUPAC5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H21F3N2O5/c1-12(27)17-18(25-19(28)26-20(17,29)21(22,23)24)14-8-9-15(16(10-14)30-2)31-11-13-6-4-3-5-7-13/h3-10,17-18,29H,11H2,1-2H3,(H2,25,26,28)
InChIKeyLVGMWIKGKRCHPM-UHFFFAOYSA-N
MW438.40 g/mol
LogP3.08
Rot. Bonds6

About 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4079286) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4079286
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)ccc1OCc1ccccc1
InChIInChI=1S/C21H21F3N2O5/c1-12(27)17-18(25-19(28)26-20(17,29)21(22,23)24)14-8-9-15(16(10-14)30-2)31-11-13-6-4-3-5-7-13/h3-10,17-18,29H,11H2,1-2H3,(H2,25,26,28)
InChIKeyLVGMWIKGKRCHPM-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4079286) is 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(C)=O)ccc1OCc1ccccc1.
What is the InChIKey of 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is LVGMWIKGKRCHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-12(27)17-18(25-19(28)26-20(17,29)21(22,23)24)14-8-9-15(16(10-14)30-2)31-11-13-6-4-3-5-7-13/h3-10,17-18,29H,11H2,1-2H3,(H2,25,26,28).
What are the key properties of 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 438.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-6-(3-methoxy-4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4079286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).