2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride

C21H30ClF3N2O2 — CID 119740725

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
SMILESCc1cc(CN(C)C(=O)CC2CC3CCC(C2)N3)cc(C)c1OCC(F)(F)F.Cl
InChIInChI=1S/C21H29F3N2O2.ClH/c1-13-6-16(7-14(2)20(13)28-12-21(22,23)24)11-26(3)19(27)10-15-8-17-4-5-18(9-15)25-17;/h6-7,15,17-18,25H,4-5,8-12H2,1-3H3;1H
InChIKeyPSJWVJHNJHTXGM-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.55
Rot. Bonds6

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride (PubChem CID 119740725) has the molecular formula C21H30ClF3N2O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
PubChem CID119740725
Molecular FormulaC21H30ClF3N2O2
Molecular Weight434.93 g/mol
Exact Mass434.19
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
SMILESCc1cc(CN(C)C(=O)CC2CC3CCC(C2)N3)cc(C)c1OCC(F)(F)F.Cl
InChIInChI=1S/C21H29F3N2O2.ClH/c1-13-6-16(7-14(2)20(13)28-12-21(22,23)24)11-26(3)19(27)10-15-8-17-4-5-18(9-15)25-17;/h6-7,15,17-18,25H,4-5,8-12H2,1-3H3;1H
InChIKeyPSJWVJHNJHTXGM-UHFFFAOYSA-N
XLogP4.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-pyrrolidin-2-ylacetamide
CID 119740738
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119737517
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119740719
(2S,4S)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120624510
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyl-2-thiomorpholin-3-ylacetamide
CID 119937412
(3R)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 124588743
(2S,5R)-5-(aminomethyl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methyloxolane-2-carboxamide
CID 120789020
N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2-methoxyethylamino)-N-methylacetamide
CID 119740740
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681824
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 79610332
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 79610089
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 119813017

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride (CID 119740725) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride is Cc1cc(CN(C)C(=O)CC2CC3CCC(C2)N3)cc(C)c1OCC(F)(F)F.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride?
The InChIKey is PSJWVJHNJHTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O2.ClH/c1-13-6-16(7-14(2)20(13)28-12-21(22,23)24)11-26(3)19(27)10-15-8-17-4-5-18(9-15)25-17;/h6-7,15,17-18,25H,4-5,8-12H2,1-3H3;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride has a molecular weight of 434.93 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 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-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119740725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).