N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide

C17H22F3N3O2 — CID 126797164

IUPACN-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide
SMILESO=C(NCc1ccccc1OCC(F)(F)F)N1CCN2CCC1CC2
InChIInChI=1S/C17H22F3N3O2/c18-17(19,20)12-25-15-4-2-1-3-13(15)11-21-16(24)23-10-9-22-7-5-14(23)6-8-22/h1-4,14H,5-12H2,(H,21,24)
InChIKeyXEYHJBFEFNGQPI-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.62
Rot. Bonds4

About N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide

N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide (PubChem CID 126797164) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide
PubChem CID126797164
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC NameN-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide
SMILESO=C(NCc1ccccc1OCC(F)(F)F)N1CCN2CCC1CC2
InChIInChI=1S/C17H22F3N3O2/c18-17(19,20)12-25-15-4-2-1-3-13(15)11-21-16(24)23-10-9-22-7-5-14(23)6-8-22/h1-4,14H,5-12H2,(H,21,24)
InChIKeyXEYHJBFEFNGQPI-UHFFFAOYSA-N
XLogP2.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide with MolForge

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Related Compounds

2-amino-2-(oxan-4-yl)-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 120789376
2-methyl-3-(methylamino)-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 119744421
1-[(1-hydroxycyclopentyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111104097
(2S)-2-amino-3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 119744415
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
9-amino-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986975
N-[(2-ethoxyphenyl)methyl]-2-methylpiperidine-1-carboxamide
CID 47376286
4-methoxy-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119744427
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111020062
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 43277259
2-amino-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119744429
(3S)-N-[(2-ethoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)piperidine-1-carboxamide
CID 95765233

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide?
The IUPAC name of N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide (CID 126797164) is N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide.
What is the SMILES notation for N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide?
The canonical SMILES for N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide is O=C(NCc1ccccc1OCC(F)(F)F)N1CCN2CCC1CC2.
What is the InChIKey of N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide?
The InChIKey is XEYHJBFEFNGQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c18-17(19,20)12-25-15-4-2-1-3-13(15)11-21-16(24)23-10-9-22-7-5-14(23)6-8-22/h1-4,14H,5-12H2,(H,21,24).
What are the key properties of N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide?
N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide has a molecular weight of 357.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4-diazabicyclo[3.2.2]nonane-4-carboxamide is sourced from PubChem (CID 126797164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).