2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride

C21H22ClF3N2O — CID 119813729

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N2O.ClH/c22-17-10-13(11-18(23)21(17)24)16-3-1-2-4-19(16)26-20(27)9-12-7-14-5-6-15(8-12)25-14;/h1-4,10-12,14-15,25H,5-9H2,(H,26,27);1H
InChIKeyOSRRNHYREDVCJQ-UHFFFAOYSA-N
MW410.87 g/mol
LogP5.05
Rot. Bonds4

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride (PubChem CID 119813729) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride
PubChem CID119813729
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CC1CC2CCC(C1)N2)Nc1ccccc1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H21F3N2O.ClH/c22-17-10-13(11-18(23)21(17)24)16-3-1-2-4-19(16)26-20(27)9-12-7-14-5-6-15(8-12)25-14;/h1-4,10-12,14-15,25H,5-9H2,(H,26,27);1H
InChIKeyOSRRNHYREDVCJQ-UHFFFAOYSA-N
XLogP5.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.87
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide;hydrochloride
CID 119708006
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]benzamide;hydrochloride
CID 119673021
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-methylphenyl)acetamide
CID 79607846
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-iodophenyl)acetamide
CID 79606850
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-bromo-2-fluorophenyl)acetamide
CID 79607339
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,6-difluorophenyl)acetamide
CID 79607934
N-[2-(3,4,5-trifluorophenyl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119340819
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]acetamide
CID 119706966
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-piperidin-1-ylphenyl)acetamide;dihydrochloride
CID 119828036
N-(3-acetamido-4-fluorophenyl)-2-(8-azabicyclo[3.2.1]octan-3-yl)acetamide;hydrochloride
CID 119702837
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(azepan-1-yl)phenyl]acetamide;dihydrochloride
CID 119842083
2-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119704664

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride (CID 119813729) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride is Cl.O=C(CC1CC2CCC(C1)N2)Nc1ccccc1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride?
The InChIKey is OSRRNHYREDVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O.ClH/c22-17-10-13(11-18(23)21(17)24)16-3-1-2-4-19(16)26-20(27)9-12-7-14-5-6-15(8-12)25-14;/h1-4,10-12,14-15,25H,5-9H2,(H,26,27);1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride has a molecular weight of 410.87 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4,5-trifluorophenyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 119813729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).