3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride

C21H22ClF3N2O — CID 119636698

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H21F3N2O.ClH/c22-21(23,24)15-7-5-14(6-8-15)18-3-1-2-4-19(18)20(27)26-12-11-16-9-10-17(13-26)25-16;/h1-8,16-17,25H,9-13H2;1H
InChIKeyGDRPXPDNRFIBCL-UHFFFAOYSA-N
MW410.87 g/mol
LogP4.76
Rot. Bonds2

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride

3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride (PubChem CID 119636698) has the molecular formula C21H22ClF3N2O and a molecular weight of 410.87 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
PubChem CID119636698
Molecular FormulaC21H22ClF3N2O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
SMILESCl.O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC2CCC(C1)N2
InChIInChI=1S/C21H21F3N2O.ClH/c22-21(23,24)15-7-5-14(6-8-15)18-3-1-2-4-19(18)20(27)26-12-11-16-9-10-17(13-26)25-16;/h1-8,16-17,25H,9-13H2;1H
InChIKeyGDRPXPDNRFIBCL-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 111560971
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 124612845
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333
7-[2-[4-(trifluoromethyl)phenyl]benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 139006280
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 115737597
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 55384994
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]phenyl]methanone;hydrochloride
CID 119636036
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-(difluoromethoxy)phenyl]methanone
CID 81486182
2-[2-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenoxy]acetamide;hydrochloride
CID 119639113

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride (CID 119636698) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride is Cl.O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
The InChIKey is GDRPXPDNRFIBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O.ClH/c22-21(23,24)15-7-5-14(6-8-15)18-3-1-2-4-19(18)20(27)26-12-11-16-9-10-17(13-26)25-16;/h1-8,16-17,25H,9-13H2;1H.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride?
3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride has a molecular weight of 410.87 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119636698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).