4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate

C17H12F3N2O5S- — CID 75635241

IUPAC4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
SMILESO=C1NC(c2ccc(C(=O)[O-])cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N2O5S/c18-17(19,20)16(27)11(13(23)10-2-1-7-28-10)12(21-15(26)22-16)8-3-5-9(6-4-8)14(24)25/h1-7,11-12,27H,(H,24,25)(H2,21,22,26)/p-1
InChIKeyKBZBEKGQOGPORY-UHFFFAOYSA-M
MW413.35 g/mol
LogP1.22
Rot. Bonds4

About 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate

4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate (PubChem CID 75635241) has the molecular formula C17H12F3N2O5S- and a molecular weight of 413.35 g/mol. Its IUPAC name is 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate.

Molecular Properties

Compound Name4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
PubChem CID75635241
Molecular FormulaC17H12F3N2O5S-
Molecular Weight413.35 g/mol
Exact Mass413.04
IUPAC Name4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate
SMILESO=C1NC(c2ccc(C(=O)[O-])cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N2O5S/c18-17(19,20)16(27)11(13(23)10-2-1-7-28-10)12(21-15(26)22-16)8-3-5-9(6-4-8)14(24)25/h1-7,11-12,27H,(H,24,25)(H2,21,22,26)/p-1
InChIKeyKBZBEKGQOGPORY-UHFFFAOYSA-M
XLogP1.22
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The IUPAC name of 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate (CID 75635241) is 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate.
What is the SMILES notation for 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The canonical SMILES for 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate is O=C1NC(c2ccc(C(=O)[O-])cc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
The InChIKey is KBZBEKGQOGPORY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13F3N2O5S/c18-17(19,20)16(27)11(13(23)10-2-1-7-28-10)12(21-15(26)22-16)8-3-5-9(6-4-8)14(24)25/h1-7,11-12,27H,(H,24,25)(H2,21,22,26)/p-1.
What are the key properties of 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate?
4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate has a molecular weight of 413.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoate is sourced from PubChem (CID 75635241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).