2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

C18H15F3N4O — CID 133359772

IUPAC2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)15-3-4-16(14(10-15)11-22)24-6-8-25(9-7-24)17(26)13-2-1-5-23-12-13/h1-5,10,12H,6-9H2
InChIKeyPAFRODIKLJVQNU-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.93
Rot. Bonds2

About 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 133359772) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID133359772
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)15-3-4-16(14(10-15)11-22)24-6-8-25(9-7-24)17(26)13-2-1-5-23-12-13/h1-5,10,12H,6-9H2
InChIKeyPAFRODIKLJVQNU-UHFFFAOYSA-N
XLogP2.93
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133378838
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133360125
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548
[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 143096143
[4-(2-fluorophenyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 110756069
4-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 155219080
6-chloro-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133318930
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 1081261
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 133359772) is 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is PAFRODIKLJVQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c19-18(20,21)15-3-4-16(14(10-15)11-22)24-6-8-25(9-7-24)17(26)13-2-1-5-23-12-13/h1-5,10,12H,6-9H2.
What are the key properties of 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 360.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).