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

C19H16ClF3N2O4 — CID 3146801

IUPAC5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClF3N2O4/c1-29-13-8-4-10(5-9-13)15-14(16(26)11-2-6-12(20)7-3-11)18(28,19(21,22)23)25-17(27)24-15/h2-9,14-15,28H,1H3,(H2,24,25,27)
InChIKeyNLKVNDGDQNJNTK-UHFFFAOYSA-N
MW428.79 g/mol
LogP3.45
Rot. Bonds4

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

5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 3146801) has the molecular formula C19H16ClF3N2O4 and a molecular weight of 428.79 g/mol. Its IUPAC name is 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID3146801
Molecular FormulaC19H16ClF3N2O4
Molecular Weight428.79 g/mol
Exact Mass428.08
IUPAC Name5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCOc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H16ClF3N2O4/c1-29-13-8-4-10(5-9-13)15-14(16(26)11-2-6-12(20)7-3-11)18(28,19(21,22)23)25-17(27)24-15/h2-9,14-15,28H,1H3,(H2,24,25,27)
InChIKeyNLKVNDGDQNJNTK-UHFFFAOYSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.79
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 3146801) is 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is NLKVNDGDQNJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O4/c1-29-13-8-4-10(5-9-13)15-14(16(26)11-2-6-12(20)7-3-11)18(28,19(21,22)23)25-17(27)24-15/h2-9,14-15,28H,1H3,(H2,24,25,27).
What are the key properties of 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 428.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 3146801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).