N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C20H25ClFN3O+2 — CID 9257348

IUPACN-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)Nc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H23ClFN3O/c1-15-4-2-3-5-16(15)13-24-8-10-25(11-9-24)14-20(26)23-19-12-17(21)6-7-18(19)22/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)/p+2
InChIKeyHUJIVZBANDKGAK-UHFFFAOYSA-P
MW377.89 g/mol
LogP0.71
Rot. Bonds5

About N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9257348) has the molecular formula C20H25ClFN3O+2 and a molecular weight of 377.89 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID9257348
Molecular FormulaC20H25ClFN3O+2
Molecular Weight377.89 g/mol
Exact Mass377.17
IUPAC NameN-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
SMILESCc1ccccc1C[NH+]1CC[NH+](CC(=O)Nc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H23ClFN3O/c1-15-4-2-3-5-16(15)13-24-8-10-25(11-9-24)14-20(26)23-19-12-17(21)6-7-18(19)22/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)/p+2
InChIKeyHUJIVZBANDKGAK-UHFFFAOYSA-P
XLogP0.71
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

N-(2,5-dimethylphenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257531
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
N-(2-ethylphenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8596337
2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795376
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257321
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 8902726
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761
N-(5-chloro-2-methylphenyl)-2-(2-methylphenyl)acetamide
CID 8624306
N-(2,5-dichlorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9257466
N-(2,5-difluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 8896710
N-(4-chloro-2-fluorophenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993995
N-(2,6-dimethylphenyl)-2-[4-[(2,5-dimethylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744627

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9257348) is N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is Cc1ccccc1C[NH+]1CC[NH+](CC(=O)Nc2cc(Cl)ccc2F)CC1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is HUJIVZBANDKGAK-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H23ClFN3O/c1-15-4-2-3-5-16(15)13-24-8-10-25(11-9-24)14-20(26)23-19-12-17(21)6-7-18(19)22/h2-7,12H,8-11,13-14H2,1H3,(H,23,26)/p+2.
What are the key properties of N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?
N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 377.89 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9257348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).