N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide

C21H24ClFN3O3+ — CID 9020781

IUPACN-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)N1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClFN3O3/c1-15(29-17-8-6-16(23)7-9-17)21(28)26-12-10-25(11-13-26)14-20(27)24-19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,24,27)/p+1/t15-/m0/s1
InChIKeyOXFNUUIULUDRLE-HNNXBMFYSA-O
MW420.89 g/mol
LogP1.61
Rot. Bonds6

About N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9020781) has the molecular formula C21H24ClFN3O3+ and a molecular weight of 420.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9020781
Molecular FormulaC21H24ClFN3O3+
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC NameN-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
SMILESC[C@H](Oc1ccc(F)cc1)C(=O)N1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClFN3O3/c1-15(29-17-8-6-16(23)7-9-17)21(28)26-12-10-25(11-13-26)14-20(27)24-19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,24,27)/p+1/t15-/m0/s1
InChIKeyOXFNUUIULUDRLE-HNNXBMFYSA-O
XLogP1.61
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-2-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]acetamide
CID 9020784
2-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 55364439
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(2-chlorophenyl)-2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 5077271
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357
N-(2-chlorophenyl)-2-[4-[(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazine-1,4-diium-1-yl]acetamide
CID 9434392
1-[(2R)-2-(4-fluorophenoxy)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499825
N-(2-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9020631
2-[4-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperazin-1-ium-1-yl]-N-(2-chlorophenyl)acetamide
CID 9020685
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
N-(2-chlorophenyl)-2-(4-fluorophenoxy)butanamide
CID 46771035

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide (CID 9020781) is N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide is C[C@H](Oc1ccc(F)cc1)C(=O)N1CC[NH+](CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is OXFNUUIULUDRLE-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H23ClFN3O3/c1-15(29-17-8-6-16(23)7-9-17)21(28)26-12-10-25(11-13-26)14-20(27)24-19-5-3-2-4-18(19)22/h2-9,15H,10-14H2,1H3,(H,24,27)/p+1/t15-/m0/s1.
What are the key properties of N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 420.89 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[(2S)-2-(4-fluorophenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9020781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).