5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile

C24H22F2N4 — CID 89474847

IUPAC5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C24H22F2N4/c25-21-6-2-19(3-7-21)24(20-4-8-22(26)9-5-20)30-13-11-29(12-14-30)17-18-1-10-23(15-27)28-16-18/h1-10,16,24H,11-14,17H2
InChIKeyHLNIKZYDXXGCQZ-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.14
Rot. Bonds5

About 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile

5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 89474847) has the molecular formula C24H22F2N4 and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID89474847
Molecular FormulaC24H22F2N4
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C24H22F2N4/c25-21-6-2-19(3-7-21)24(20-4-8-22(26)9-5-20)30-13-11-29(12-14-30)17-18-1-10-23(15-27)28-16-18/h1-10,16,24H,11-14,17H2
InChIKeyHLNIKZYDXXGCQZ-UHFFFAOYSA-N
XLogP4.14
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile (CID 89474847) is 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile is N#Cc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is HLNIKZYDXXGCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4/c25-21-6-2-19(3-7-21)24(20-4-8-22(26)9-5-20)30-13-11-29(12-14-30)17-18-1-10-23(15-27)28-16-18/h1-10,16,24H,11-14,17H2.
What are the key properties of 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile?
5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 404.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 89474847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).