2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

C19H14F5N3O — CID 133378838

IUPAC2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H14F5N3O/c20-14-2-1-3-15(21)17(14)18(28)27-8-6-26(7-9-27)16-5-4-13(19(22,23)24)10-12(16)11-25/h1-5,10H,6-9H2
InChIKeyLXHRCAZJZKWSLL-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.82
Rot. Bonds2

About 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 133378838) has the molecular formula C19H14F5N3O and a molecular weight of 395.33 g/mol. Its IUPAC name is 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID133378838
Molecular FormulaC19H14F5N3O
Molecular Weight395.33 g/mol
Exact Mass395.11
IUPAC Name2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H14F5N3O/c20-14-2-1-3-15(21)17(14)18(28)27-8-6-26(7-9-27)16-5-4-13(19(22,23)24)10-12(16)11-25/h1-5,10H,6-9H2
InChIKeyLXHRCAZJZKWSLL-UHFFFAOYSA-N
XLogP3.82
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133373548
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133359772
2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)benzonitrile
CID 133360125
5-chloro-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133285774
2-fluoro-6-[4-(3-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 38618980
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 38682030
methyl 4-(4-bromophenyl)-1-[2-cyano-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 156502622
2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-5-fluorobenzonitrile
CID 133318009
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
1-(2,3-dimethylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 4301946

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 133378838) is 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CCN(C(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LXHRCAZJZKWSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O/c20-14-2-1-3-15(21)17(14)18(28)27-8-6-26(7-9-27)16-5-4-13(19(22,23)24)10-12(16)11-25/h1-5,10H,6-9H2.
What are the key properties of 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 395.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133378838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).