azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C22H21F3N2O — CID 170597720

IUPACazetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CNC1)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)17-3-1-2-13(8-17)14-4-5-18-15-6-7-27(20(10-15)19(18)9-14)21(28)16-11-26-12-16/h1-5,8-9,15-16,20,26H,6-7,10-12H2
InChIKeyMTLUCWDJFBHSNS-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.35
Rot. Bonds2

About azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 170597720) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Nameazetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID170597720
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Nameazetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(C1CNC1)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)17-3-1-2-13(8-17)14-4-5-18-15-6-7-27(20(10-15)19(18)9-14)21(28)16-11-26-12-16/h1-5,8-9,15-16,20,26H,6-7,10-12H2
InChIKeyMTLUCWDJFBHSNS-UHFFFAOYSA-N
XLogP4.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone with MolForge

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Related Compounds

N-(2,7-dimethyl-9H-fluoren-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464484
N-(3,6-dimethyl-9H-fluoren-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464910
6-[4-(Trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 44825884
US20250387403, Example Table1.36
CID 165413175
N-(3,6-diethyl-9H-fluoren-9-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464907
1-Indanamine, N-(2-diethylaminopropionyl)-2-phenyl-, hydrochloride
CID 115649
1-Indanamine, N-(2-dimethylaminopropionyl)-2-phenyl-
CID 116127
US20250387403, Example Table1.35
CID 170341178
US20250387403, Example Table1.28
CID 170341180
US20250387403, Example Table1.38
CID 170341204
US20250387403, Example Table1.16
CID 170402950
US20250387403, Example Table1.39
CID 170597728

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 170597720) is azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is O=C(C1CNC1)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is MTLUCWDJFBHSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c23-22(24,25)17-3-1-2-13(8-17)14-4-5-18-15-6-7-27(20(10-15)19(18)9-14)21(28)16-11-26-12-16/h1-5,8-9,15-16,20,26H,6-7,10-12H2.
What are the key properties of azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 386.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 170597720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).