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

C21H23F2N3O2 — CID 8710918

IUPAC4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O2/c1-27-20-12-18(6-7-19(20)28-21(22)23)15-26-10-8-25(9-11-26)14-17-4-2-16(13-24)3-5-17/h2-7,12,21H,8-11,14-15H2,1H3
InChIKeySSDGMFPXETVQSR-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.49
Rot. Bonds7

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

4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 8710918) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID8710918
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile
SMILESCOc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H23F2N3O2/c1-27-20-12-18(6-7-19(20)28-21(22)23)15-26-10-8-25(9-11-26)14-17-4-2-16(13-24)3-5-17/h2-7,12,21H,8-11,14-15H2,1H3
InChIKeySSDGMFPXETVQSR-UHFFFAOYSA-N
XLogP3.49
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]benzonitrile
CID 8977323
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
(2R,6R)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,6-dimethylmorpholine
CID 51924313
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46650400
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-thiophen-2-ylsulfonylpiperazine
CID 8553411
2-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 8711855
4-[[4-[(2-methoxy-4-pyridinyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 166605362
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
(3aS,6aR)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660864
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methylpiperidin-4-amine
CID 79874611
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile (CID 8710918) is 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile is COc1cc(CN2CCN(Cc3ccc(C#N)cc3)CC2)ccc1OC(F)F.
What is the InChIKey of 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is SSDGMFPXETVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-27-20-12-18(6-7-19(20)28-21(22)23)15-26-10-8-25(9-11-26)14-17-4-2-16(13-24)3-5-17/h2-7,12,21H,8-11,14-15H2,1H3.
What are the key properties of 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile?
4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 387.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8710918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).