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

C20H21F3N2O3S — CID 2912502

IUPAC6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(C)(C)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C20H21F3N2O3S/c1-18(2,3)12-8-6-11(7-9-12)15-14(16(26)13-5-4-10-29-13)19(28,20(21,22)23)25-17(27)24-15/h4-10,14-15,28H,1-3H3,(H2,24,25,27)
InChIKeyTZBXUEJPCZJCPS-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.15
Rot. Bonds3

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

6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2912502) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2912502
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(C)(C)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C20H21F3N2O3S/c1-18(2,3)12-8-6-11(7-9-12)15-14(16(26)13-5-4-10-29-13)19(28,20(21,22)23)25-17(27)24-15/h4-10,14-15,28H,1-3H3,(H2,24,25,27)
InChIKeyTZBXUEJPCZJCPS-UHFFFAOYSA-N
XLogP4.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2912502) is 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(C)(C)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is TZBXUEJPCZJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-18(2,3)12-8-6-11(7-9-12)15-14(16(26)13-5-4-10-29-13)19(28,20(21,22)23)25-17(27)24-15/h4-10,14-15,28H,1-3H3,(H2,24,25,27).
What are the key properties of 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 426.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2912502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).