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

C23H25F3N2O — CID 170597748

IUPAC3-(dimethylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one
SMILESCN(C)CCC(=O)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C23H25F3N2O/c1-27(2)10-9-22(29)28-11-8-17-14-21(28)20-13-16(6-7-19(17)20)15-4-3-5-18(12-15)23(24,25)26/h3-7,12-13,17,21H,8-11,14H2,1-2H3
InChIKeyUSGQYRWYKGKBPD-UHFFFAOYSA-N
MW402.46 g/mol
LogP5.08
Rot. Bonds4

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

3-(dimethylamino)-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 170597748) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(dimethylamino)-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-(dimethylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one
PubChem CID170597748
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3-(dimethylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one
SMILESCN(C)CCC(=O)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12
InChIInChI=1S/C23H25F3N2O/c1-27(2)10-9-22(29)28-11-8-17-14-21(28)20-13-16(6-7-19(17)20)15-4-3-5-18(12-15)23(24,25)26/h3-7,12-13,17,21H,8-11,14H2,1-2H3
InChIKeyUSGQYRWYKGKBPD-UHFFFAOYSA-N
XLogP5.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)propyl]-N-(2,3-dihydro-1H-inden-1-yl)propanamide
CID 166627285
9-Methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825872
Prop-2-enyl 6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 51360956
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
(1R,8R)-9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 162370613
9-Benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 44825885
2-Methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone
CID 44825897
[5-(4-Fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone
CID 44825923
Methyl 3-[5-(3-methylphenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propanoate
CID 44825880
US20250387403, Example Table1.32
CID 123521021
US20250387403, Example Table1.30
CID 123821136

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-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-(dimethylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one (CID 170597748) is 3-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one is CN(C)CCC(=O)N1CCC2CC1c1cc(-c3cccc(C(F)(F)F)c3)ccc12.
What is the InChIKey of 3-(dimethylamino)-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 USGQYRWYKGKBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-27(2)10-9-22(29)28-11-8-17-14-21(28)20-13-16(6-7-19(17)20)15-4-3-5-18(12-15)23(24,25)26/h3-7,12-13,17,21H,8-11,14H2,1-2H3.
What are the key properties of 3-(dimethylamino)-1-[5-[3-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]propan-1-one?
3-(dimethylamino)-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 402.46 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-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 170597748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).