(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile

C111H124Cl6F2N14O10 — CID 161424028

IUPAC(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
SMILESCC(C)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3cccc(CO)n3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOc1ccc(N2CCN([C@@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1.CCCOc1ccc(N2CCN([C@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C29H35Cl2N3O3.C28H33Cl2N3O3.2C27H28ClFN4O2/c1-20(2)18-37-24-9-10-26(25(31)14-24)34-13-12-33(16-27(34)22-5-7-23(30)8-6-22)19-29(3,36)28-11-4-21(17-35)15-32-28;1-3-15-36-23-11-12-25(24(30)16-23)33-14-13-32(17-26(33)20-7-9-21(29)10-8-20)19-28(2,35)27-6-4-5-22(18-34)31-27;2*1-2-13-35-22-8-10-25(23(29)14-22)33-12-11-32(17-26(33)20-4-6-21(28)7-5-20)27(18-34)24-9-3-19(15-30)16-31-24/h4-11,14-15,20,27,35-36H,12-13,16-19H2,1-3H3;4-12,16,26,34-35H,3,13-15,17-19H2,1-2H3;2*3-10,14,16,26-27,34H,2,11-13,17-18H2,1H3/t27-,29+;26-,28+;26-,27+;26-,27-/m0000/s1
InChIKeyVXCQXQBHIZZDQC-GYJPUANNSA-N
MW2065.01 g/mol
LogP21.39
Rot. Bonds34

About (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile

(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile (PubChem CID 161424028) has the molecular formula C111H124Cl6F2N14O10 and a molecular weight of 2065.01 g/mol. Its IUPAC name is (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
PubChem CID161424028
Molecular FormulaC111H124Cl6F2N14O10
Molecular Weight2065.01 g/mol
Exact Mass2060.77
IUPAC Name(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile
SMILESCC(C)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3cccc(CO)n3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOc1ccc(N2CCN([C@@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1.CCCOc1ccc(N2CCN([C@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C29H35Cl2N3O3.C28H33Cl2N3O3.2C27H28ClFN4O2/c1-20(2)18-37-24-9-10-26(25(31)14-24)34-13-12-33(16-27(34)22-5-7-23(30)8-6-22)19-29(3,36)28-11-4-21(17-35)15-32-28;1-3-15-36-23-11-12-25(24(30)16-23)33-14-13-32(17-26(33)20-7-9-21(29)10-8-20)19-28(2,35)27-6-4-5-22(18-34)31-27;2*1-2-13-35-22-8-10-25(23(29)14-22)33-12-11-32(17-26(33)20-4-6-21(28)7-5-20)27(18-34)24-9-3-19(15-30)16-31-24/h4-11,14-15,20,27,35-36H,12-13,16-19H2,1-3H3;4-12,16,26,34-35H,3,13-15,17-19H2,1-2H3;2*3-10,14,16,26-27,34H,2,11-13,17-18H2,1H3/t27-,29+;26-,28+;26-,27+;26-,27-/m0000/s1
InChIKeyVXCQXQBHIZZDQC-GYJPUANNSA-N
XLogP21.39
TPSA283.36 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002065.01
LogP ≤ 521.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
The IUPAC name of (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile (CID 161424028) is (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile.
What is the SMILES notation for (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
The canonical SMILES for (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile is CC(C)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3cccc(CO)n3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CCCOc1ccc(N2CCN([C@@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1.CCCOc1ccc(N2CCN([C@H](CO)c3ccc(C#N)cn3)C[C@H]2c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
The InChIKey is VXCQXQBHIZZDQC-GYJPUANNSA-N. The full InChI is InChI=1S/C29H35Cl2N3O3.C28H33Cl2N3O3.2C27H28ClFN4O2/c1-20(2)18-37-24-9-10-26(25(31)14-24)34-13-12-33(16-27(34)22-5-7-23(30)8-6-22)19-29(3,36)28-11-4-21(17-35)15-32-28;1-3-15-36-23-11-12-25(24(30)16-23)33-14-13-32(17-26(33)20-7-9-21(29)10-8-20)19-28(2,35)27-6-4-5-22(18-34)31-27;2*1-2-13-35-22-8-10-25(23(29)14-22)33-12-11-32(17-26(33)20-4-6-21(28)7-5-20)27(18-34)24-9-3-19(15-30)16-31-24/h4-11,14-15,20,27,35-36H,12-13,16-19H2,1-3H3;4-12,16,26,34-35H,3,13-15,17-19H2,1-2H3;2*3-10,14,16,26-27,34H,2,11-13,17-18H2,1H3/t27-,29+;26-,28+;26-,27+;26-,27-/m0000/s1.
What are the key properties of (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile?
(2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile has a molecular weight of 2065.01 g/mol, XLogP of 21.39, 34 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R)-4-[2-chloro-4-(2-methylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[5-(hydroxymethyl)-2-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-2-pyridinyl]propan-2-ol;6-[(1R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile;6-[(1S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-fluoro-4-propoxyphenyl)piperazin-1-yl]-2-hydroxyethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161424028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).