N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide

C23H29FN3O3+ — CID 9022044

IUPACN-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)c1ccccc1OCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O3/c1-17(2)20-5-3-4-6-21(20)30-16-23(29)27-13-11-26(12-14-27)15-22(28)25-19-9-7-18(24)8-10-19/h3-10,17H,11-16H2,1-2H3,(H,25,28)/p+1
InChIKeyHWSPLALPDKEAEX-UHFFFAOYSA-O
MW414.50 g/mol
LogP1.69
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9022044) has the molecular formula C23H29FN3O3+ and a molecular weight of 414.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9022044
Molecular FormulaC23H29FN3O3+
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC NameN-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)c1ccccc1OCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H28FN3O3/c1-17(2)20-5-3-4-6-21(20)30-16-23(29)27-13-11-26(12-14-27)15-22(28)25-19-9-7-18(24)8-10-19/h3-10,17H,11-16H2,1-2H3,(H,25,28)/p+1
InChIKeyHWSPLALPDKEAEX-UHFFFAOYSA-O
XLogP1.69
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
1-(4-acetylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 112977426
2-(2-butan-2-ylphenoxy)-N-(4-fluorophenyl)acetamide
CID 2950014
(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9022090
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 19165036
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
1-(4-hydroxypiperidin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 39376391
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 9237873
2-[4-[(2-ethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719288
1-(4-benzoylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 18112391

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide (CID 9022044) is N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide is CC(C)c1ccccc1OCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is HWSPLALPDKEAEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28FN3O3/c1-17(2)20-5-3-4-6-21(20)30-16-23(29)27-13-11-26(12-14-27)15-22(28)25-19-9-7-18(24)8-10-19/h3-10,17H,11-16H2,1-2H3,(H,25,28)/p+1.
What are the key properties of N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 414.50 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9022044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).