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

C18H15F3N2O5S — CID 4690327

IUPAC4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
SMILESCN1C(=O)NC(c2ccc(C(=O)O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O5S/c1-23-16(27)22-13(9-4-6-10(7-5-9)15(25)26)12(17(23,28)18(19,20)21)14(24)11-3-2-8-29-11/h2-8,12-13,28H,1H3,(H,22,27)(H,25,26)
InChIKeySBTUOCINRYRKOA-UHFFFAOYSA-N
MW428.39 g/mol
LogP2.89
Rot. Bonds4

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

4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid (PubChem CID 4690327) has the molecular formula C18H15F3N2O5S and a molecular weight of 428.39 g/mol. Its IUPAC name is 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
PubChem CID4690327
Molecular FormulaC18H15F3N2O5S
Molecular Weight428.39 g/mol
Exact Mass428.07
IUPAC Name4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
SMILESCN1C(=O)NC(c2ccc(C(=O)O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O5S/c1-23-16(27)22-13(9-4-6-10(7-5-9)15(25)26)12(17(23,28)18(19,20)21)14(24)11-3-2-8-29-11/h2-8,12-13,28H,1H3,(H,22,27)(H,25,26)
InChIKeySBTUOCINRYRKOA-UHFFFAOYSA-N
XLogP2.89
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
The IUPAC name of 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid (CID 4690327) is 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
The canonical SMILES for 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid is CN1C(=O)NC(c2ccc(C(=O)O)cc2)C(C(=O)c2cccs2)C1(O)C(F)(F)F.
What is the InChIKey of 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
The InChIKey is SBTUOCINRYRKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5S/c1-23-16(27)22-13(9-4-6-10(7-5-9)15(25)26)12(17(23,28)18(19,20)21)14(24)11-3-2-8-29-11/h2-8,12-13,28H,1H3,(H,22,27)(H,25,26).
What are the key properties of 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid has a molecular weight of 428.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-1-methyl-2-oxo-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid is sourced from PubChem (CID 4690327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).