6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

C22H22F4N2O3 — CID 4210475

IUPAC6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(C)(C)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22F4N2O3/c1-20(2,3)14-8-4-12(5-9-14)17-16(18(29)13-6-10-15(23)11-7-13)21(31,22(24,25)26)28-19(30)27-17/h4-11,16-17,31H,1-3H3,(H2,27,28,30)
InChIKeyAPDVGRBZNXOVEU-UHFFFAOYSA-N
MW438.42 g/mol
LogP4.23
Rot. Bonds3

About 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one

6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4210475) has the molecular formula C22H22F4N2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4210475
Molecular FormulaC22H22F4N2O3
Molecular Weight438.42 g/mol
Exact Mass438.16
IUPAC Name6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(C)(C)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22F4N2O3/c1-20(2,3)14-8-4-12(5-9-14)17-16(18(29)13-6-10-15(23)11-7-13)21(31,22(24,25)26)28-19(30)27-17/h4-11,16-17,31H,1-3H3,(H2,27,28,30)
InChIKeyAPDVGRBZNXOVEU-UHFFFAOYSA-N
XLogP4.23
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4210475) is 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(C)(C)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is APDVGRBZNXOVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3/c1-20(2,3)14-8-4-12(5-9-14)17-16(18(29)13-6-10-15(23)11-7-13)21(31,22(24,25)26)28-19(30)27-17/h4-11,16-17,31H,1-3H3,(H2,27,28,30).
What are the key properties of 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 438.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-5-(4-fluorobenzoyl)-4-hydroxy-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4210475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).