3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile

C20H19F2N3O2 — CID 37450241

IUPAC3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(C(=O)c3ccccc3OC(F)F)CC2)c1
InChIInChI=1S/C20H19F2N3O2/c21-20(22)27-18-7-2-1-6-17(18)19(26)25-10-8-24(9-11-25)14-16-5-3-4-15(12-16)13-23/h1-7,12,20H,8-11,14H2
InChIKeyAILOIAAORFUAMX-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.12
Rot. Bonds5

About 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile

3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 37450241) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID37450241
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(C(=O)c3ccccc3OC(F)F)CC2)c1
InChIInChI=1S/C20H19F2N3O2/c21-20(22)27-18-7-2-1-6-17(18)19(26)25-10-8-24(9-11-25)14-16-5-3-4-15(12-16)13-23/h1-7,12,20H,8-11,14H2
InChIKeyAILOIAAORFUAMX-UHFFFAOYSA-N
XLogP3.12
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19290962
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 5241715
[2-(difluoromethoxy)phenyl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 55544136
(3-cyanophenyl) 2-(difluoromethoxy)benzoate
CID 18080102
[2-(difluoromethoxy)phenyl]-[4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]methanone
CID 78845953
3-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47536123
3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 110818196
(4-benzylpiperazin-1-yl)-[3,5-dichloro-2-(difluoromethoxy)phenyl]methanone
CID 17485080

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile (CID 37450241) is 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCN(C(=O)c3ccccc3OC(F)F)CC2)c1.
What is the InChIKey of 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is AILOIAAORFUAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c21-20(22)27-18-7-2-1-6-17(18)19(26)25-10-8-24(9-11-25)14-16-5-3-4-15(12-16)13-23/h1-7,12,20H,8-11,14H2.
What are the key properties of 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile?
3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 371.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37450241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).