2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol

C24H22Cl3FN2O — CID 123643935

IUPAC2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESOC(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1
InChIInChI=1S/C24H22Cl3FN2O/c25-18-6-4-16(5-7-18)23-14-29(15-24(31)17-2-1-3-20(28)12-17)10-11-30(23)22-9-8-19(26)13-21(22)27/h1-9,12-13,23-24,31H,10-11,14-15H2/t23-,24?/m0/s1
InChIKeyQZLLPOXHFDENEV-UXMRNZNESA-N
MW479.81 g/mol
LogP6.38
Rot. Bonds5

About 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol

2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 123643935) has the molecular formula C24H22Cl3FN2O and a molecular weight of 479.81 g/mol. Its IUPAC name is 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
PubChem CID123643935
Molecular FormulaC24H22Cl3FN2O
Molecular Weight479.81 g/mol
Exact Mass478.08
IUPAC Name2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESOC(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1
InChIInChI=1S/C24H22Cl3FN2O/c25-18-6-4-16(5-7-18)23-14-29(15-24(31)17-2-1-3-20(28)12-17)10-11-30(23)22-9-8-19(26)13-21(22)27/h1-9,12-13,23-24,31H,10-11,14-15H2/t23-,24?/m0/s1
InChIKeyQZLLPOXHFDENEV-UXMRNZNESA-N
XLogP6.38
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol (CID 123643935) is 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol is OC(CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1.
What is the InChIKey of 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is QZLLPOXHFDENEV-UXMRNZNESA-N. The full InChI is InChI=1S/C24H22Cl3FN2O/c25-18-6-4-16(5-7-18)23-14-29(15-24(31)17-2-1-3-20(28)12-17)10-11-30(23)22-9-8-19(26)13-21(22)27/h1-9,12-13,23-24,31H,10-11,14-15H2/t23-,24?/m0/s1.
What are the key properties of 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol has a molecular weight of 479.81 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 123643935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).