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

C17H12F6N2O3S — CID 2918158

IUPAC4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H12F6N2O3S/c18-16(19,20)9-5-3-8(4-6-9)12-11(13(26)10-2-1-7-29-10)15(28,17(21,22)23)25-14(27)24-12/h1-7,11-12,28H,(H2,24,25,27)
InChIKeyUIUBIZQIHWQRLB-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.87
Rot. Bonds3

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

4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (PubChem CID 2918158) has the molecular formula C17H12F6N2O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
PubChem CID2918158
Molecular FormulaC17H12F6N2O3S
Molecular Weight438.35 g/mol
Exact Mass438.05
IUPAC Name4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc(C(F)(F)F)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H12F6N2O3S/c18-16(19,20)9-5-3-8(4-6-9)12-11(13(26)10-2-1-7-29-10)15(28,17(21,22)23)25-14(27)24-12/h1-7,11-12,28H,(H2,24,25,27)
InChIKeyUIUBIZQIHWQRLB-UHFFFAOYSA-N
XLogP3.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one (CID 2918158) is 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is O=C1NC(c2ccc(C(F)(F)F)cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
The InChIKey is UIUBIZQIHWQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O3S/c18-16(19,20)9-5-3-8(4-6-9)12-11(13(26)10-2-1-7-29-10)15(28,17(21,22)23)25-14(27)24-12/h1-7,11-12,28H,(H2,24,25,27).
What are the key properties of 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one?
4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one has a molecular weight of 438.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 2918158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).