3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide

C21H26FN3O2 — CID 42946470

IUPAC3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide
SMILESCC(O)c1ccc(N2CCN(CCC(=O)Nc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H26FN3O2/c1-16(26)17-7-8-20(19(22)15-17)25-13-11-24(12-14-25)10-9-21(27)23-18-5-3-2-4-6-18/h2-8,15-16,26H,9-14H2,1H3,(H,23,27)
InChIKeyCWTZVQPZEDHXIK-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.03
Rot. Bonds6

About 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide

3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide (PubChem CID 42946470) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide
PubChem CID42946470
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide
SMILESCC(O)c1ccc(N2CCN(CCC(=O)Nc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C21H26FN3O2/c1-16(26)17-7-8-20(19(22)15-17)25-13-11-24(12-14-25)10-9-21(27)23-18-5-3-2-4-6-18/h2-8,15-16,26H,9-14H2,1H3,(H,23,27)
InChIKeyCWTZVQPZEDHXIK-UHFFFAOYSA-N
XLogP3.03
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

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N-[(3R,4R)-1-((S)-2-Hydroxy-2-phenyl-ethyl)-3-methyl-piperidin-4-yl]-N-phenyl-propionamide
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N-[(3S,4S)-1-((S)-2-Hydroxy-2-phenyl-ethyl)-3-methyl-piperidin-4-yl]-N-phenyl-propionamide
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N-[(3S,4S)-1-(2-hydroxy-2-phenylethyl)-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride
CID 45259945
N-[(3R,4S)-1-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride
CID 73347243
N-[(3S,4R)-1-[(2R)-2-hydroxy-2-phenylethyl]-3-methylpiperidin-4-yl]-N-phenylpropanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide (CID 42946470) is 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide is CC(O)c1ccc(N2CCN(CCC(=O)Nc3ccccc3)CC2)c(F)c1.
What is the InChIKey of 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide?
The InChIKey is CWTZVQPZEDHXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-16(26)17-7-8-20(19(22)15-17)25-13-11-24(12-14-25)10-9-21(27)23-18-5-3-2-4-6-18/h2-8,15-16,26H,9-14H2,1H3,(H,23,27).
What are the key properties of 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide?
3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide has a molecular weight of 371.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 42946470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).