3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile

C18H16F4N4 — CID 38559597

IUPAC3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C18H16F4N4/c19-16-9-13(10-23)1-2-14(16)12-25-5-7-26(8-6-25)17-4-3-15(11-24-17)18(20,21)22/h1-4,9,11H,5-8,12H2
InChIKeyVCVZGXNKGIMGCK-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.43
Rot. Bonds3

About 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile

3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 38559597) has the molecular formula C18H16F4N4 and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID38559597
Molecular FormulaC18H16F4N4
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1
InChIInChI=1S/C18H16F4N4/c19-16-9-13(10-23)1-2-14(16)12-25-5-7-26(8-6-25)17-4-3-15(11-24-17)18(20,21)22/h1-4,9,11H,5-8,12H2
InChIKeyVCVZGXNKGIMGCK-UHFFFAOYSA-N
XLogP3.43
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 55354194
3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]benzonitrile
CID 126697855
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 32698855
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
6-[4-[(3-chloro-8-fluoro-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 168856778
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 8908387
4-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 17424186

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile (CID 38559597) is 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is VCVZGXNKGIMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4/c19-16-9-13(10-23)1-2-14(16)12-25-5-7-26(8-6-25)17-4-3-15(11-24-17)18(20,21)22/h1-4,9,11H,5-8,12H2.
What are the key properties of 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 364.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 38559597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).