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

C16H13F3N2O3S — CID 646012

IUPAC4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccccc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)15(24)11(13(22)10-7-4-8-25-10)12(20-14(23)21-15)9-5-2-1-3-6-9/h1-8,11-12,24H,(H2,20,21,23)
InChIKeyOXRRYKXYECAQSB-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.85
Rot. Bonds3

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

4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 646012) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID646012
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccccc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C16H13F3N2O3S/c17-16(18,19)15(24)11(13(22)10-7-4-8-25-10)12(20-14(23)21-15)9-5-2-1-3-6-9/h1-8,11-12,24H,(H2,20,21,23)
InChIKeyOXRRYKXYECAQSB-UHFFFAOYSA-N
XLogP2.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 646012) is 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccccc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is OXRRYKXYECAQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c17-16(18,19)15(24)11(13(22)10-7-4-8-25-10)12(20-14(23)21-15)9-5-2-1-3-6-9/h1-8,11-12,24H,(H2,20,21,23).
What are the key properties of 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 370.35 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 646012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).