6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C24H25F3N6O4 — CID 154825712

IUPAC6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOC4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C24H25F3N6O4/c25-24(26,27)21-19(15-30-31-22(21)34)37-11-10-36-18-3-1-2-17(12-18)23(35)33-8-6-32(7-9-33)20-5-4-16(13-28)14-29-20/h1-5,12,14,19,21,30H,6-11,15H2,(H,31,34)
InChIKeyOTODYKLUUOGKPI-UHFFFAOYSA-N
MW518.50 g/mol
LogP1.49
Rot. Bonds7

About 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154825712) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154825712
Molecular FormulaC24H25F3N6O4
Molecular Weight518.50 g/mol
Exact Mass518.19
IUPAC Name6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOC4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C24H25F3N6O4/c25-24(26,27)21-19(15-30-31-22(21)34)37-11-10-36-18-3-1-2-17(12-18)23(35)33-8-6-32(7-9-33)20-5-4-16(13-28)14-29-20/h1-5,12,14,19,21,30H,6-11,15H2,(H,31,34)
InChIKeyOTODYKLUUOGKPI-UHFFFAOYSA-N
XLogP1.49
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154825712) is 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cccc(OCCOC4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is OTODYKLUUOGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c25-24(26,27)21-19(15-30-31-22(21)34)37-11-10-36-18-3-1-2-17(12-18)23(35)33-8-6-32(7-9-33)20-5-4-16(13-28)14-29-20/h1-5,12,14,19,21,30H,6-11,15H2,(H,31,34).
What are the key properties of 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 518.50 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyethoxy]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154825712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).