2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

C34H41Cl2FN4O3 — CID 174206791

About 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 174206791) has the molecular formula C34H41Cl2FN4O3 and a molecular weight of 643.63 g/mol. Its IUPAC name is 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 174206791
• Molecular Formula: C34H41Cl2FN4O3
• Molecular Weight: 643.63 g/mol
• Exact Mass: 642.25
• IUPAC Name: 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(O)c3Cl)CC2)CC1
• InChI: InChI=1S/C34H41Cl2FN4O3/c1-2-44-31-8-4-6-29(37)28(31)22-40-17-19-41(20-18-40)34(43)33(38)23-11-14-39(15-12-23)16-13-24-21-25(35)9-10-26(24)27-5-3-7-30(42)32(27)36/h3-10,21,23,33,42H,2,11-20,22,38H2,1H3
• InChIKey: ISEJGMDRWCCMCE-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 82.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 174206791) is 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3-c3cccc(O)c3Cl)CC2)CC1.

What is the InChIKey of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is ISEJGMDRWCCMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2FN4O3/c1-2-44-31-8-4-6-29(37)28(31)22-40-17-19-41(20-18-40)34(43)33(38)23-11-14-39(15-12-23)16-13-24-21-25(35)9-10-26(24)27-5-3-7-30(42)32(27)36/h3-10,21,23,33,42H,2,11-20,22,38H2,1H3.

What are the key properties of 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 643.63 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[1-[2-[5-chloro-2-(2-chloro-3-hydroxyphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 174206791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).