(2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol

C117H141Cl7F2N12O11 — CID 157452417

About (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol

(2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol (PubChem CID 157452417) has the molecular formula C117H141Cl7F2N12O11 and a molecular weight of 2177.65 g/mol. Its IUPAC name is (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol
• PubChem CID: 157452417
• Molecular Formula: C117H141Cl7F2N12O11
• Molecular Weight: 2177.65 g/mol
• Exact Mass: 2172.86
• IUPAC Name: (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol
• SMILES: CC(C)(C)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CC(C)(O)c1ccc([C@](C)(O)CN2CCN(c3ccc(CCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C(C)(C)O)nc3)C[C@H]2c2ccc(F)cc2)c(Cl)c1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3ccc(F)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
• InChI: InChI=1S/2C30H37Cl2N3O3.C30H37ClFN3O3.C27H30Cl2FN3O2/c1-29(2,3)20-38-25-11-12-27(26(32)15-25)35-14-13-34(17-28(35)21-5-8-23(31)9-6-21)19-30(4,37)22-7-10-24(18-36)33-16-22;1-29(2,37)28-13-9-23(18-33-28)30(3,38)20-34-14-15-35(27(19-34)22-7-10-24(31)11-8-22)26-12-6-21(5-4-16-36)17-25(26)32;1-5-16-38-24-11-12-26(25(31)17-24)35-15-14-34(19-27(35)21-6-9-23(32)10-7-21)20-30(4,37)22-8-13-28(33-18-22)29(2,3)36;1-3-14-35-22-9-10-24(23(29)15-22)33-13-12-32(17-25(33)19-4-6-20(28)7-5-19)18-27(2,34)26-11-8-21(30)16-31-26/h5-12,15-16,28,36-37H,13-14,17-20H2,1-4H3;6-13,17-18,27,36-38H,4-5,14-16,19-20H2,1-3H3;6-13,17-18,27,36-37H,5,14-16,19-20H2,1-4H3;4-11,15-16,25,34H,3,12-14,17-18H2,1-2H3/t28-,30+;2*27-,30+;25-,27+/m0000/s1
• InChIKey: BSYLUBSGHPOSEE-MLXKBWHXSA-N
• XLogP: 23.14
• TPSA: 267.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2177.65
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol?

The IUPAC name of (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol (CID 157452417) is (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol?

The canonical SMILES for (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol is CC(C)(C)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.CC(C)(O)c1ccc([C@](C)(O)CN2CCN(c3ccc(CCCO)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cn1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C(C)(C)O)nc3)C[C@H]2c2ccc(F)cc2)c(Cl)c1.CCCOc1ccc(N2CCN(C[C@@](C)(O)c3ccc(F)cn3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.

What is the InChIKey of (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol?

The InChIKey is BSYLUBSGHPOSEE-MLXKBWHXSA-N. The full InChI is InChI=1S/2C30H37Cl2N3O3.C30H37ClFN3O3.C27H30Cl2FN3O2/c1-29(2,3)20-38-25-11-12-27(26(32)15-25)35-14-13-34(17-28(35)21-5-8-23(31)9-6-21)19-30(4,37)22-7-10-24(18-36)33-16-22;1-29(2,37)28-13-9-23(18-33-28)30(3,38)20-34-14-15-35(27(19-34)22-7-10-24(31)11-8-22)26-12-6-21(5-4-16-36)17-25(26)32;1-5-16-38-24-11-12-26(25(31)17-24)35-15-14-34(19-27(35)21-6-9-23(32)10-7-21)20-30(4,37)22-8-13-28(33-18-22)29(2,3)36;1-3-14-35-22-9-10-24(23(29)15-22)33-13-12-32(17-25(33)19-4-6-20(28)7-5-19)18-27(2,34)26-11-8-21(30)16-31-26/h5-12,15-16,28,36-37H,13-14,17-20H2,1-4H3;6-13,17-18,27,36-38H,4-5,14-16,19-20H2,1-3H3;6-13,17-18,27,36-37H,5,14-16,19-20H2,1-4H3;4-11,15-16,25,34H,3,12-14,17-18H2,1-2H3/t28-,30+;2*27-,30+;25-,27+/m0000/s1.

What are the key properties of (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol?

(2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol has a molecular weight of 2177.65 g/mol, XLogP of 23.14, 34 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R)-4-[2-chloro-4-(2,2-dimethylpropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(hydroxymethyl)-3-pyridinyl]propan-2-ol;(2S)-1-[(3R)-4-[2-chloro-4-(3-hydroxypropyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol;(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2-chloro-4-propoxyphenyl)piperazin-1-yl]-2-(5-fluoro-2-pyridinyl)propan-2-ol;(2S)-1-[(3R)-4-(2-chloro-4-propoxyphenyl)-3-(4-fluorophenyl)piperazin-1-yl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 157452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).