4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)

C106H103Cl6N13O4 — CID 161092334

IUPAC4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)
SMILESCc1ccc(N2CCN(C(CO)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(CC(C)(O)c3ccccc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(CC(O)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(C#N)c1.Cc1ccc(N2CCN(CC(O)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(C#N)c1
InChIInChI=1S/2C27H25ClN4O.C26H25Cl2N3O.C26H28Cl2N2O/c2*1-19-2-11-25(23(14-19)16-30)32-13-12-31(17-26(32)21-7-9-24(28)10-8-21)18-27(33)22-5-3-20(15-29)4-6-22;1-18-2-11-24(23(28)14-18)31-13-12-30(16-25(31)20-7-9-22(27)10-8-20)26(17-32)21-5-3-19(15-29)4-6-21;1-19-8-13-24(23(28)16-19)30-15-14-29(17-25(30)20-9-11-22(27)12-10-20)18-26(2,31)21-6-4-3-5-7-21/h2*2-11,14,26-27,33H,12-13,17-18H2,1H3;2-11,14,25-26,32H,12-13,16-17H2,1H3;3-13,16,25,31H,14-15,17-18H2,1-2H3
InChIKeyUHIQOUBYVKBMRV-UHFFFAOYSA-N
MW1835.79 g/mol
LogP21.82
Rot. Bonds20

About 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)

4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile) (PubChem CID 161092334) has the molecular formula C106H103Cl6N13O4 and a molecular weight of 1835.79 g/mol. Its IUPAC name is 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile).

Molecular Properties

Compound Name4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)
PubChem CID161092334
Molecular FormulaC106H103Cl6N13O4
Molecular Weight1835.79 g/mol
Exact Mass1831.64
IUPAC Name4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)
SMILESCc1ccc(N2CCN(C(CO)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(CC(C)(O)c3ccccc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(CC(O)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(C#N)c1.Cc1ccc(N2CCN(CC(O)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(C#N)c1
InChIInChI=1S/2C27H25ClN4O.C26H25Cl2N3O.C26H28Cl2N2O/c2*1-19-2-11-25(23(14-19)16-30)32-13-12-31(17-26(32)21-7-9-24(28)10-8-21)18-27(33)22-5-3-20(15-29)4-6-22;1-18-2-11-24(23(28)14-18)31-13-12-30(16-25(31)20-7-9-22(27)10-8-20)26(17-32)21-5-3-19(15-29)4-6-21;1-19-8-13-24(23(28)16-19)30-15-14-29(17-25(30)20-9-11-22(27)12-10-20)18-26(2,31)21-6-4-3-5-7-21/h2*2-11,14,26-27,33H,12-13,17-18H2,1H3;2-11,14,25-26,32H,12-13,16-17H2,1H3;3-13,16,25,31H,14-15,17-18H2,1-2H3
InChIKeyUHIQOUBYVKBMRV-UHFFFAOYSA-N
XLogP21.82
TPSA225.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.79
LogP ≤ 521.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)?
The IUPAC name of 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile) (CID 161092334) is 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile).
What is the SMILES notation for 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)?
The canonical SMILES for 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile) is Cc1ccc(N2CCN(C(CO)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(CC(C)(O)c3ccccc3)CC2c2ccc(Cl)cc2)c(Cl)c1.Cc1ccc(N2CCN(CC(O)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(C#N)c1.Cc1ccc(N2CCN(CC(O)c3ccc(C#N)cc3)CC2c2ccc(Cl)cc2)c(C#N)c1.
What is the InChIKey of 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)?
The InChIKey is UHIQOUBYVKBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H25ClN4O.C26H25Cl2N3O.C26H28Cl2N2O/c2*1-19-2-11-25(23(14-19)16-30)32-13-12-31(17-26(32)21-7-9-24(28)10-8-21)18-27(33)22-5-3-20(15-29)4-6-22;1-18-2-11-24(23(28)14-18)31-13-12-30(16-25(31)20-7-9-22(27)10-8-20)26(17-32)21-5-3-19(15-29)4-6-21;1-19-8-13-24(23(28)16-19)30-15-14-29(17-25(30)20-9-11-22(27)12-10-20)18-26(2,31)21-6-4-3-5-7-21/h2*2-11,14,26-27,33H,12-13,17-18H2,1H3;2-11,14,25-26,32H,12-13,16-17H2,1H3;3-13,16,25,31H,14-15,17-18H2,1-2H3.
What are the key properties of 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile)?
4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile) has a molecular weight of 1835.79 g/mol, XLogP of 21.82, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile;1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-phenylpropan-2-ol;bis(2-[2-(4-chlorophenyl)-4-[2-(4-cyanophenyl)-2-hydroxyethyl]piperazin-1-yl]-5-methylbenzonitrile) is sourced from PubChem (CID 161092334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).