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

C17H15F3N2O3S — CID 17013625

IUPAC4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)13-12(14(23)11-3-2-8-26-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)
InChIKeyDRDQTRIMAZCCRT-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.16
Rot. Bonds3

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

4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 17013625) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID17013625
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)13-12(14(23)11-3-2-8-26-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)
InChIKeyDRDQTRIMAZCCRT-UHFFFAOYSA-N
XLogP3.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 17013625) is 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1.
What is the InChIKey of 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is DRDQTRIMAZCCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-9-4-6-10(7-5-9)13-12(14(23)11-3-2-8-26-11)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24).
What are the key properties of 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 384.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 17013625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).