3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one

C22H23F3N2O — CID 170597736

IUPAC3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one
SMILESCNCCC(=O)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C22H23F3N2O/c1-26-9-7-21(28)27-10-8-16-13-20(27)19-12-15(5-6-18(16)19)14-3-2-4-17(11-14)22(23,24)25/h2-6,11-12,16,20,26H,7-10,13H2,1H3
InChIKeyUYJLRZZCTQTRJI-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.74
Rot. Bonds4

About 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one

3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one (PubChem CID 170597736) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one.

Molecular Properties

Compound Name3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one
PubChem CID170597736
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one
SMILESCNCCC(=O)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C22H23F3N2O/c1-26-9-7-21(28)27-10-8-16-13-20(27)19-12-15(5-6-18(16)19)14-3-2-4-17(11-14)22(23,24)25/h2-6,11-12,16,20,26H,7-10,13H2,1H3
InChIKeyUYJLRZZCTQTRJI-UHFFFAOYSA-N
XLogP4.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 11663715
CID 11663715
5-(4-Fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825837
(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 11627894
N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4,4,4-trifluorobutanamide
CID 23723919
[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734572
[(1S,3R)-3-[(4-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734573
[(1S,3R)-3-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734581
[(1S,3R)-3-[(3-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734685
9-Methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825872
5-(3-Methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825920
N-{1-[4-(6-Trifluoromethyl-3,4-dihydro-1H-isoquinolin-2-ylmethyl)-phenyl]-ethyl}-acetamide
CID 118939082
N-[1-[4-[[5-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940252

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one?
The IUPAC name of 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one (CID 170597736) is 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one.
What is the SMILES notation for 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one?
The canonical SMILES for 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one is CNCCC(=O)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one?
The InChIKey is UYJLRZZCTQTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-26-9-7-21(28)27-10-8-16-13-20(27)19-12-15(5-6-18(16)19)14-3-2-4-17(11-14)22(23,24)25/h2-6,11-12,16,20,26H,7-10,13H2,1H3.
What are the key properties of 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one?
3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one has a molecular weight of 388.43 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one is sourced from PubChem (CID 170597736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).