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

C18H14F3N3O5 — CID 3570721

IUPAC4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
SMILESO=C1NC(c2ccc(C(=O)O)cc2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(29)12(14(25)11-2-1-7-22-8-11)13(23-16(28)24-17)9-3-5-10(6-4-9)15(26)27/h1-8,12-13,29H,(H,26,27)(H2,23,24,28)
InChIKeySTPNFWCLOASSPC-UHFFFAOYSA-N
MW409.32 g/mol
LogP1.88
Rot. Bonds4

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

4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid (PubChem CID 3570721) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
PubChem CID3570721
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid
SMILESO=C1NC(c2ccc(C(=O)O)cc2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(29)12(14(25)11-2-1-7-22-8-11)13(23-16(28)24-17)9-3-5-10(6-4-9)15(26)27/h1-8,12-13,29H,(H,26,27)(H2,23,24,28)
InChIKeySTPNFWCLOASSPC-UHFFFAOYSA-N
XLogP1.88
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
The IUPAC name of 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid (CID 3570721) is 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid.
What is the SMILES notation for 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
The canonical SMILES for 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid is O=C1NC(c2ccc(C(=O)O)cc2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
The InChIKey is STPNFWCLOASSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)17(29)12(14(25)11-2-1-7-22-8-11)13(23-16(28)24-17)9-3-5-10(6-4-9)15(26)27/h1-8,12-13,29H,(H,26,27)(H2,23,24,28).
What are the key properties of 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid?
4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid has a molecular weight of 409.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxy-2-oxo-5-(pyridine-3-carbonyl)-6-(trifluoromethyl)-1,3-diazinan-4-yl]benzoic acid is sourced from PubChem (CID 3570721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).