2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide

C20H23ClFN4O2+ — CID 8591211

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)NC(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C20H22ClFN4O2/c1-14-6-7-15(21)12-18(14)26-10-8-25(9-11-26)13-19(27)24-20(28)23-17-5-3-2-4-16(17)22/h2-7,12H,8-11,13H2,1H3,(H2,23,24,27,28)/p+1
InChIKeyGRVWVLKBOKCDEY-UHFFFAOYSA-O
MW405.88 g/mol
LogP1.84
Rot. Bonds4

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide (PubChem CID 8591211) has the molecular formula C20H23ClFN4O2+ and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
PubChem CID8591211
Molecular FormulaC20H23ClFN4O2+
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
SMILESCc1ccc(Cl)cc1N1CC[NH+](CC(=O)NC(=O)Nc2ccccc2F)CC1
InChIInChI=1S/C20H22ClFN4O2/c1-14-6-7-15(21)12-18(14)26-10-8-25(9-11-26)13-19(27)24-20(28)23-17-5-3-2-4-16(17)22/h2-7,12H,8-11,13H2,1H3,(H2,23,24,27,28)/p+1
InChIKeyGRVWVLKBOKCDEY-UHFFFAOYSA-O
XLogP1.84
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8591327
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
4-(5-chloro-2-methylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 6467007
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 9223401
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8591190
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 8591193

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide (CID 8591211) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide is Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)NC(=O)Nc2ccccc2F)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
The InChIKey is GRVWVLKBOKCDEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClFN4O2/c1-14-6-7-15(21)12-18(14)26-10-8-25(9-11-26)13-19(27)24-20(28)23-17-5-3-2-4-16(17)22/h2-7,12H,8-11,13H2,1H3,(H2,23,24,27,28)/p+1.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide has a molecular weight of 405.88 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide is sourced from PubChem (CID 8591211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).