2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride

C21H31Cl3FN3O — CID 119884077

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride (PubChem CID 119884077) has the molecular formula C21H31Cl3FN3O and a molecular weight of 466.86 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
• PubChem CID: 119884077
• Molecular Formula: C21H31Cl3FN3O
• Molecular Weight: 466.86 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
• SMILES: Cl.Cl.O=C(CC1CC2CCC(C1)N2)NC1CCCN(Cc2ccc(F)cc2Cl)C1
• InChI: InChI=1S/C21H29ClFN3O.2ClH/c22-20-11-16(23)4-3-15(20)12-26-7-1-2-19(13-26)25-21(27)10-14-8-17-5-6-18(9-14)24-17;;/h3-4,11,14,17-19,24H,1-2,5-10,12-13H2,(H,25,27);2*1H
• InChIKey: CFFBWOYEEYNIDS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.86
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride?

The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride (CID 119884077) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride.

What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride?

The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride is Cl.Cl.O=C(CC1CC2CCC(C1)N2)NC1CCCN(Cc2ccc(F)cc2Cl)C1.

What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride?

The InChIKey is CFFBWOYEEYNIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClFN3O.2ClH/c22-20-11-16(23)4-3-15(20)12-26-7-1-2-19(13-26)25-21(27)10-14-8-17-5-6-18(9-14)24-17;;/h3-4,11,14,17-19,24H,1-2,5-10,12-13H2,(H,25,27);2*1H.

What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride?

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride has a molecular weight of 466.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride is sourced from PubChem (CID 119884077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).