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

C33H46BrClFN5O2 — CID 174207028

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

2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide (PubChem CID 174207028) has the molecular formula C33H46BrClFN5O2 and a molecular weight of 679.12 g/mol. Its IUPAC name is 2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide.

Molecular Properties

• Compound Name: 2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
• PubChem CID: 174207028
• Molecular Formula: C33H46BrClFN5O2
• Molecular Weight: 679.12 g/mol
• Exact Mass: 677.25
• IUPAC Name: 2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
• SMILES: Br.CCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3C3=CCNCC3)CC2)CC1
• InChI: InChI=1S/C33H45ClFN5O2.BrH/c1-2-42-31-5-3-4-30(35)29(31)23-39-18-20-40(21-19-39)33(41)32(36)25-10-15-38(16-11-25)17-12-26-22-27(34)6-7-28(26)24-8-13-37-14-9-24;/h3-8,22,25,32,37H,2,9-21,23,36H2,1H3;1H
• InChIKey: WBPYSQGYBARDNK-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 74.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.12
LogP ≤ 5	4.76
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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide?

The IUPAC name of 2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide (CID 174207028) is 2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide.

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

The canonical SMILES for 2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide is Br.CCOc1cccc(F)c1CN1CCN(C(=O)C(N)C2CCN(CCc3cc(Cl)ccc3C3=CCNCC3)CC2)CC1.

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

The InChIKey is WBPYSQGYBARDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClFN5O2.BrH/c1-2-42-31-5-3-4-30(35)29(31)23-39-18-20-40(21-19-39)33(41)32(36)25-10-15-38(16-11-25)17-12-26-22-27(34)6-7-28(26)24-8-13-37-14-9-24;/h3-8,22,25,32,37H,2,9-21,23,36H2,1H3;1H.

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

2-amino-2-[1-[2-[5-chloro-2-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide has a molecular weight of 679.12 g/mol, XLogP of 4.76, 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-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 174207028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).