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

C21H27F3N6O3 — CID 154826184

IUPAC6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCCCCOC3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H27F3N6O3/c22-21(23,24)19-16(14-27-28-20(19)32)33-11-3-1-2-4-18(31)30-9-7-29(8-10-30)17-6-5-15(12-25)13-26-17/h5-6,13,16,19,27H,1-4,7-11,14H2,(H,28,32)
InChIKeyWDRWJLZYPHVHFK-UHFFFAOYSA-N
MW468.48 g/mol
LogP1.36
Rot. Bonds8

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

6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826184) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826184
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC Name6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCCCCOC3CNNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=1S/C21H27F3N6O3/c22-21(23,24)19-16(14-27-28-20(19)32)33-11-3-1-2-4-18(31)30-9-7-29(8-10-30)17-6-5-15(12-25)13-26-17/h5-6,13,16,19,27H,1-4,7-11,14H2,(H,28,32)
InChIKeyWDRWJLZYPHVHFK-UHFFFAOYSA-N
XLogP1.36
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826184) is 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCCCCOC3CNNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WDRWJLZYPHVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c22-21(23,24)19-16(14-27-28-20(19)32)33-11-3-1-2-4-18(31)30-9-7-29(8-10-30)17-6-5-15(12-25)13-26-17/h5-6,13,16,19,27H,1-4,7-11,14H2,(H,28,32).
What are the key properties of 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 468.48 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]oxyhexanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).