3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile

C19H17ClFN3O — CID 19291042

IUPAC3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C19H17ClFN3O/c20-18-11-17(21)5-4-16(18)13-23-6-8-24(9-7-23)19(25)15-3-1-2-14(10-15)12-22/h1-5,10-11H,6-9,13H2
InChIKeyZWCGLIYTNJBWIO-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.31
Rot. Bonds3

About 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile

3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 19291042) has the molecular formula C19H17ClFN3O and a molecular weight of 357.82 g/mol. Its IUPAC name is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
PubChem CID19291042
Molecular FormulaC19H17ClFN3O
Molecular Weight357.82 g/mol
Exact Mass357.10
IUPAC Name3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C19H17ClFN3O/c20-18-11-17(21)5-4-16(18)13-23-6-8-24(9-7-23)19(25)15-3-1-2-14(10-15)12-22/h1-5,10-11H,6-9,13H2
InChIKeyZWCGLIYTNJBWIO-UHFFFAOYSA-N
XLogP3.31
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19290953
N-[3-[(4-benzoylpiperazin-1-yl)methyl]-5-fluoro-2-methylphenyl]-3-cyanobenzamide
CID 126712279
3-[4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110808161
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39008817

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile (CID 19291042) is 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)c1.
What is the InChIKey of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is ZWCGLIYTNJBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O/c20-18-11-17(21)5-4-16(18)13-23-6-8-24(9-7-23)19(25)15-3-1-2-14(10-15)12-22/h1-5,10-11H,6-9,13H2.
What are the key properties of 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile?
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 357.82 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 19291042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).