6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile

C17H16F3N5 — CID 171700962

IUPAC6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)16-13(3-2-6-22-16)12-24-7-9-25(10-8-24)15-5-1-4-14(11-21)23-15/h1-6H,7-10,12H2
InChIKeyVHDGDERGHNJPMM-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.69
Rot. Bonds3

About 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile

6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 171700962) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID171700962
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC Name6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1
InChIInChI=1S/C17H16F3N5/c18-17(19,20)16-13(3-2-6-22-16)12-24-7-9-25(10-8-24)15-5-1-4-14(11-21)23-15/h1-6H,7-10,12H2
InChIKeyVHDGDERGHNJPMM-UHFFFAOYSA-N
XLogP2.69
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile (CID 171700962) is 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2CCN(Cc3cccnc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is VHDGDERGHNJPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c18-17(19,20)16-13(3-2-6-22-16)12-24-7-9-25(10-8-24)15-5-1-4-14(11-21)23-15/h1-6H,7-10,12H2.
What are the key properties of 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile?
6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 347.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 171700962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).