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2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride

C17H26ClF3N4O2 — CID 119710712

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride
SMILESCl.Cn1ccnc1C(O)(CCNC(=O)CC1CC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C17H25F3N4O2.ClH/c1-24-7-6-22-15(24)16(26,17(18,19)20)4-5-21-14(25)10-11-8-12-2-3-13(9-11)23-12;/h6-7,11-13,23,26H,2-5,8-10H2,1H3,(H,21,25);1H
InChIKeyAQOVSKCCMCOZDT-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.02
Rot. Bonds6

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride (PubChem CID 119710712) has the molecular formula C17H26ClF3N4O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride
PubChem CID119710712
Molecular FormulaC17H26ClF3N4O2
Molecular Weight410.87 g/mol
Exact Mass410.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride
SMILESCl.Cn1ccnc1C(O)(CCNC(=O)CC1CC2CCC(C1)N2)C(F)(F)F
InChIInChI=1S/C17H25F3N4O2.ClH/c1-24-7-6-22-15(24)16(26,17(18,19)20)4-5-21-14(25)10-11-8-12-2-3-13(9-11)23-12;/h6-7,11-13,23,26H,2-5,8-10H2,1H3,(H,21,25);1H
InChIKeyAQOVSKCCMCOZDT-UHFFFAOYSA-N
XLogP2.02
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride (CID 119710712) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride is Cl.Cn1ccnc1C(O)(CCNC(=O)CC1CC2CCC(C1)N2)C(F)(F)F.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride?
The InChIKey is AQOVSKCCMCOZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.ClH/c1-24-7-6-22-15(24)16(26,17(18,19)20)4-5-21-14(25)10-11-8-12-2-3-13(9-11)23-12;/h6-7,11-13,23,26H,2-5,8-10H2,1H3,(H,21,25);1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride has a molecular weight of 410.87 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide;hydrochloride is sourced from PubChem (CID 119710712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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