2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide

C18H18Cl3FN3O+ — CID 2539642

IUPAC2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl3FN3O/c19-12-9-14(21)16(10-13(12)20)23-18(26)11-24-5-7-25(8-6-24)17-4-2-1-3-15(17)22/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1
InChIKeyHLPGPYSWCKZXNX-UHFFFAOYSA-O
MW417.72 g/mol
LogP3.13
Rot. Bonds4

About 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide

2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 2539642) has the molecular formula C18H18Cl3FN3O+ and a molecular weight of 417.72 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID2539642
Molecular FormulaC18H18Cl3FN3O+
Molecular Weight417.72 g/mol
Exact Mass416.05
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl3FN3O/c19-12-9-14(21)16(10-13(12)20)23-18(26)11-24-5-7-25(8-6-24)17-4-2-1-3-15(17)22/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1
InChIKeyHLPGPYSWCKZXNX-UHFFFAOYSA-O
XLogP3.13
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2654092
N-(2-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2064231
N-(3-chloro-4-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2086316
2-pyrrolidin-1-ium-1-yl-N-(2,4,5-trichlorophenyl)acetamide
CID 8901846
N-(3-bromophenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2117154
N-[4-bromo-2-(2-bromobenzoyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 4205509
N-(5-chloro-2-fluorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582798
N-(2,5-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 2120382
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-nitrophenyl)acetamide
CID 6978066
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide (CID 2539642) is 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide is O=C(C[NH+]1CCN(c2ccccc2F)CC1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is HLPGPYSWCKZXNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl3FN3O/c19-12-9-14(21)16(10-13(12)20)23-18(26)11-24-5-7-25(8-6-24)17-4-2-1-3-15(17)22/h1-4,9-10H,5-8,11H2,(H,23,26)/p+1.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide?
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 417.72 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 2539642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).