2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate

C55H68Cl4N12O3 — CID 159908297

About 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate

2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 159908297) has the molecular formula C55H68Cl4N12O3 and a molecular weight of 1087.04 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

• Compound Name: 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
• PubChem CID: 159908297
• Molecular Formula: C55H68Cl4N12O3
• Molecular Weight: 1087.04 g/mol
• Exact Mass: 1084.43
• IUPAC Name: 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate
• SMILES: CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C(=O)OC)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H34Cl2N6O2.C27H34Cl2N6O/c1-3-22-18-35(27-24(30)16-20(17-33-27)26-31-10-11-32-26)14-15-36(22)23-8-12-34(13-9-23)25(28(37)38-2)19-4-6-21(29)7-5-19;1-2-22-17-34(27-24(29)15-20(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)25(18-36)19-3-5-21(28)6-4-19/h4-7,10-11,16-17,22-23,25H,3,8-9,12-15,18H2,1-2H3,(H,31,32);3-6,9-10,15-16,22-23,25,36H,2,7-8,11-14,17-18H2,1H3,(H,30,31)/t2*22-,25?/m00/s1
• InChIKey: NWVWBSAVQOAOCS-CXCFWYNOSA-N
• XLogP: 9.93
• TPSA: 149.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.04
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?

The IUPAC name of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate (CID 159908297) is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate.

What is the SMILES notation for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?

The canonical SMILES for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C(=O)OC)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(CO)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?

The InChIKey is NWVWBSAVQOAOCS-CXCFWYNOSA-N. The full InChI is InChI=1S/C28H34Cl2N6O2.C27H34Cl2N6O/c1-3-22-18-35(27-24(30)16-20(17-33-27)26-31-10-11-32-26)14-15-36(22)23-8-12-34(13-9-23)25(28(37)38-2)19-4-6-21(29)7-5-19;1-2-22-17-34(27-24(29)15-20(16-32-27)26-30-9-10-31-26)13-14-35(22)23-7-11-33(12-8-23)25(18-36)19-3-5-21(28)6-4-19/h4-7,10-11,16-17,22-23,25H,3,8-9,12-15,18H2,1-2H3,(H,31,32);3-6,9-10,15-16,22-23,25,36H,2,7-8,11-14,17-18H2,1H3,(H,30,31)/t2*22-,25?/m00/s1.

What are the key properties of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate?

2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 1087.04 g/mol, XLogP of 9.93, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)ethanol;methyl 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 159908297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).