5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide

C89H106ClF2N13O9 — CID 159378785

About 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide

5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide (PubChem CID 159378785) has the molecular formula C89H106ClF2N13O9 and a molecular weight of 1575.36 g/mol. Its IUPAC name is 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide
• PubChem CID: 159378785
• Molecular Formula: C89H106ClF2N13O9
• Molecular Weight: 1575.36 g/mol
• Exact Mass: 1573.79
• IUPAC Name: 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide
• SMILES: CCCOc1ccc(N2CCN(C[C@@](C)(O)c3cncc(C(N)=O)c3)C[C@H]2c2ccc(Cl)cc2)c(C#N)c1.CCc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(F)cc2)c(C(=O)N(C)C)c1.CCc1ccc(N2CCN(C[C@@](C)(O)c3ccnc(CO)c3)C[C@H]2c2ccc(F)cc2)c(C(=O)N(C)C)c1
• InChI: InChI=1S/2C30H37FN4O3.C29H32ClN5O3/c1-5-21-6-13-27(26(16-21)29(37)33(3)4)35-15-14-34(18-28(35)22-7-10-24(31)11-8-22)20-30(2,38)23-9-12-25(19-36)32-17-23;1-5-21-6-11-27(26(16-21)29(37)33(3)4)35-15-14-34(18-28(35)22-7-9-24(31)10-8-22)20-30(2,38)23-12-13-32-25(17-23)19-36;1-3-12-38-25-8-9-26(21(14-25)15-31)35-11-10-34(18-27(35)20-4-6-24(30)7-5-20)19-29(2,37)23-13-22(28(32)36)16-33-17-23/h2*6-13,16-17,28,36,38H,5,14-15,18-20H2,1-4H3;4-9,13-14,16-17,27,37H,3,10-12,18-19H2,1-2H3,(H2,32,36)/t2*28-,30+;27-,29+/m000/s1
• InChIKey: LKQLULOLDQCQQU-UVCYDWBUSA-N
• XLogP: 11.76
• TPSA: 275.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1575.36
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide?

The IUPAC name of 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide (CID 159378785) is 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide is CCCOc1ccc(N2CCN(C[C@@](C)(O)c3cncc(C(N)=O)c3)C[C@H]2c2ccc(Cl)cc2)c(C#N)c1.CCc1ccc(N2CCN(C[C@@](C)(O)c3ccc(CO)nc3)C[C@H]2c2ccc(F)cc2)c(C(=O)N(C)C)c1.CCc1ccc(N2CCN(C[C@@](C)(O)c3ccnc(CO)c3)C[C@H]2c2ccc(F)cc2)c(C(=O)N(C)C)c1.

What is the InChIKey of 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide?

The InChIKey is LKQLULOLDQCQQU-UVCYDWBUSA-N. The full InChI is InChI=1S/2C30H37FN4O3.C29H32ClN5O3/c1-5-21-6-13-27(26(16-21)29(37)33(3)4)35-15-14-34(18-28(35)22-7-10-24(31)11-8-22)20-30(2,38)23-9-12-25(19-36)32-17-23;1-5-21-6-11-27(26(16-21)29(37)33(3)4)35-15-14-34(18-28(35)22-7-9-24(31)10-8-22)20-30(2,38)23-12-13-32-25(17-23)19-36;1-3-12-38-25-8-9-26(21(14-25)15-31)35-11-10-34(18-27(35)20-4-6-24(30)7-5-20)19-29(2,37)23-13-22(28(32)36)16-33-17-23/h2*6-13,16-17,28,36,38H,5,14-15,18-20H2,1-4H3;4-9,13-14,16-17,27,37H,3,10-12,18-19H2,1-2H3,(H2,32,36)/t2*28-,30+;27-,29+/m000/s1.

What are the key properties of 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide?

5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 1575.36 g/mol, XLogP of 11.76, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2-cyano-4-propoxyphenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carboxamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-4-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide;5-ethyl-2-[(2R)-2-(4-fluorophenyl)-4-[(2S)-2-hydroxy-2-[6-(hydroxymethyl)-3-pyridinyl]propyl]piperazin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 159378785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).