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

C20H24F3N3O2+2 — CID 9130005

IUPAC2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-28-15-4-2-14(3-5-15)12-25-8-10-26(11-9-25)13-18(27)24-17-7-6-16(21)19(22)20(17)23/h2-7H,8-13H2,1H3,(H,24,27)/p+2
InChIKeyYIZWGYINIUGVTQ-UHFFFAOYSA-P
MW395.43 g/mol
LogP0.03
Rot. Bonds6

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

2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 9130005) has the molecular formula C20H24F3N3O2+2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID9130005
Molecular FormulaC20H24F3N3O2+2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-28-15-4-2-14(3-5-15)12-25-8-10-26(11-9-25)13-18(27)24-17-7-6-16(21)19(22)20(17)23/h2-7H,8-13H2,1H3,(H,24,27)/p+2
InChIKeyYIZWGYINIUGVTQ-UHFFFAOYSA-P
XLogP0.03
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-difluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130177
N-(2-chloro-4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9129968
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
N-(2-benzylphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130202
2-(4-methoxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 39447577
N-butyl-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130146
N-[(2R)-butan-2-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9130139
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8761097
methyl 1-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]piperidin-1-ium-4-carboxylate
CID 8741883
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 8770486
2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9258599
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 8902726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 9130005) is 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)Nc3ccc(F)c(F)c3F)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is YIZWGYINIUGVTQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H22F3N3O2/c1-28-15-4-2-14(3-5-15)12-25-8-10-26(11-9-25)13-18(27)24-17-7-6-16(21)19(22)20(17)23/h2-7H,8-13H2,1H3,(H,24,27)/p+2.
What are the key properties of 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 395.43 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 9130005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).