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

C18H16ClF3N4 — CID 8908387

IUPAC4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C18H16ClF3N4/c19-16-9-15(18(20,21)22)11-24-17(16)26-7-5-25(6-8-26)12-14-3-1-13(10-23)2-4-14/h1-4,9,11H,5-8,12H2
InChIKeyGSHWWJJLYPQQOD-UHFFFAOYSA-N
MW380.80 g/mol
LogP3.95
Rot. Bonds3

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

4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 8908387) has the molecular formula C18H16ClF3N4 and a molecular weight of 380.80 g/mol. Its IUPAC name is 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID8908387
Molecular FormulaC18H16ClF3N4
Molecular Weight380.80 g/mol
Exact Mass380.10
IUPAC Name4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIInChI=1S/C18H16ClF3N4/c19-16-9-15(18(20,21)22)11-24-17(16)26-7-5-25(6-8-26)12-14-3-1-13(10-23)2-4-14/h1-4,9,11H,5-8,12H2
InChIKeyGSHWWJJLYPQQOD-UHFFFAOYSA-N
XLogP3.95
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile (CID 8908387) is 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is GSHWWJJLYPQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4/c19-16-9-15(18(20,21)22)11-24-17(16)26-7-5-25(6-8-26)12-14-3-1-13(10-23)2-4-14/h1-4,9,11H,5-8,12H2.
What are the key properties of 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 380.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8908387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).