2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

C21H26F3N3O3+2 — CID 8711256

IUPAC2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc(C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H24F3N3O3/c1-29-19-11-15(5-6-18(19)30-21(23)24)13-26-7-9-27(10-8-26)14-20(28)25-17-4-2-3-16(22)12-17/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,25,28)/p+2
InChIKeyODBODVKHXPXVNV-UHFFFAOYSA-P
MW425.45 g/mol
LogP0.36
Rot. Bonds8

About 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 8711256) has the molecular formula C21H26F3N3O3+2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID8711256
Molecular FormulaC21H26F3N3O3+2
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1cc(C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)ccc1OC(F)F
InChIInChI=1S/C21H24F3N3O3/c1-29-19-11-15(5-6-18(19)30-21(23)24)13-26-7-9-27(10-8-26)14-20(28)25-17-4-2-3-16(22)12-17/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,25,28)/p+2
InChIKeyODBODVKHXPXVNV-UHFFFAOYSA-P
XLogP0.36
TPSA56.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720958
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8720944
4-(difluoromethoxy)-N-[2-(3-fluoroanilino)-2-oxoethyl]-3-methoxybenzamide
CID 9412323
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8721068
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-naphthalen-1-ylacetamide
CID 8721012
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperidin-1-ium-4-carboxamide
CID 9443217
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
2-[4-[2-[di(propan-2-yl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711156
N-(2-cyanophenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8721004
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8721026
2-[4-[(2-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide (CID 8711256) is 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is COc1cc(C[NH+]2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)ccc1OC(F)F.
What is the InChIKey of 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is ODBODVKHXPXVNV-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24F3N3O3/c1-29-19-11-15(5-6-18(19)30-21(23)24)13-26-7-9-27(10-8-26)14-20(28)25-17-4-2-3-16(22)12-17/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,25,28)/p+2.
What are the key properties of 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 425.45 g/mol, XLogP of 0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 8711256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).