4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

C20H15F3N4O3 — CID 4688259

IUPAC4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc3ncccc3c2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)19(30)15(17(28)13-4-1-7-24-10-13)16(26-18(29)27-19)12-5-6-14-11(9-12)3-2-8-25-14/h1-10,15-16,30H,(H2,26,27,29)
InChIKeyXWXKKXXUMRPDTL-UHFFFAOYSA-N
MW416.36 g/mol
LogP2.73
Rot. Bonds3

About 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one

4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4688259) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4688259
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc3ncccc3c2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)19(30)15(17(28)13-4-1-7-24-10-13)16(26-18(29)27-19)12-5-6-14-11(9-12)3-2-8-25-14/h1-10,15-16,30H,(H2,26,27,29)
InChIKeyXWXKKXXUMRPDTL-UHFFFAOYSA-N
XLogP2.73
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4688259) is 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc3ncccc3c2)C(C(=O)c2cccnc2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is XWXKKXXUMRPDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)19(30)15(17(28)13-4-1-7-24-10-13)16(26-18(29)27-19)12-5-6-14-11(9-12)3-2-8-25-14/h1-10,15-16,30H,(H2,26,27,29).
What are the key properties of 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one?
4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 416.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(pyridine-3-carbonyl)-6-quinolin-6-yl-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4688259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).