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

C24H22Cl3FN2O — CID 123677808

IUPAC(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESO[C@H](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-BJKOFHAPSA-N
MW479.81 g/mol
LogP6.38
Rot. Bonds5

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

(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol (PubChem CID 123677808) has the molecular formula C24H22Cl3FN2O and a molecular weight of 479.81 g/mol. Its IUPAC name is (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
PubChem CID123677808
Molecular FormulaC24H22Cl3FN2O
Molecular Weight479.81 g/mol
Exact Mass478.08
IUPAC Name(1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol
SMILESO[C@H](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-BJKOFHAPSA-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 (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol (CID 123677808) is (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol is O[C@H](CN1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(F)c1.
What is the InChIKey of (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
The InChIKey is QZLLPOXHFDENEV-BJKOFHAPSA-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 (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol?
(1S)-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 (1S)-2-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 123677808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).