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

C21H23F3N4O3 — CID 2920555

IUPAC6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCN(CC)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccnc2)cc1
InChIInChI=1S/C21H23F3N4O3/c1-3-28(4-2)15-9-7-13(8-10-15)17-16(18(29)14-6-5-11-25-12-14)20(31,21(22,23)24)27-19(30)26-17/h5-12,16-17,31H,3-4H2,1-2H3,(H2,26,27,30)
InChIKeyXCUBUHGHBHQVCH-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.03
Rot. Bonds6

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

6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2920555) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2920555
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCCN(CC)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccnc2)cc1
InChIInChI=1S/C21H23F3N4O3/c1-3-28(4-2)15-9-7-13(8-10-15)17-16(18(29)14-6-5-11-25-12-14)20(31,21(22,23)24)27-19(30)26-17/h5-12,16-17,31H,3-4H2,1-2H3,(H2,26,27,30)
InChIKeyXCUBUHGHBHQVCH-UHFFFAOYSA-N
XLogP3.03
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2920555) is 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CCN(CC)c1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccnc2)cc1.
What is the InChIKey of 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is XCUBUHGHBHQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-3-28(4-2)15-9-7-13(8-10-15)17-16(18(29)14-6-5-11-25-12-14)20(31,21(22,23)24)27-19(30)26-17/h5-12,16-17,31H,3-4H2,1-2H3,(H2,26,27,30).
What are the key properties of 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 436.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(diethylamino)phenyl]-4-hydroxy-5-(pyridine-3-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2920555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).