(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone

C20H21F4N2O3+ — CID 2373131

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1OC(F)F)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H20F4N2O3/c21-19(22)28-15-6-7-16(17(12-15)29-20(23)24)18(27)26-10-8-25(9-11-26)13-14-4-2-1-3-5-14/h1-7,12,19-20H,8-11,13H2/p+1
InChIKeyWEOSTYULMHJRCT-UHFFFAOYSA-O
MW413.39 g/mol
LogP2.43
Rot. Bonds7

About (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone (PubChem CID 2373131) has the molecular formula C20H21F4N2O3+ and a molecular weight of 413.39 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone
PubChem CID2373131
Molecular FormulaC20H21F4N2O3+
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1OC(F)F)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H20F4N2O3/c21-19(22)28-15-6-7-16(17(12-15)29-20(23)24)18(27)26-10-8-25(9-11-26)13-14-4-2-1-3-5-14/h1-7,12,19-20H,8-11,13H2/p+1
InChIKeyWEOSTYULMHJRCT-UHFFFAOYSA-O
XLogP2.43
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 55548173
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
CID 2218448
(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(3,5-dimethylphenoxy)propan-1-one
CID 9173154
(2-methoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 4744231
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(2-chloro-4-fluorophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone
CID 55548039
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone (CID 2373131) is (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)F)cc1OC(F)F)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone?
The InChIKey is WEOSTYULMHJRCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F4N2O3/c21-19(22)28-15-6-7-16(17(12-15)29-20(23)24)18(27)26-10-8-25(9-11-26)13-14-4-2-1-3-5-14/h1-7,12,19-20H,8-11,13H2/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone has a molecular weight of 413.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[2,4-bis(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 2373131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).