[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone

C22H27F3N2O — CID 166612955

IUPAC[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2
InChIInChI=1S/C22H27F3N2O/c23-22(24,25)18-8-6-16(7-9-18)21(28)26-11-14-10-17(13-26)20-3-1-2-19(15-4-5-15)27(20)12-14/h6-9,14-15,17,19-20H,1-5,10-13H2/t14-,17+,19+,20-/m0/s1
InChIKeyOOWBQBJZBAOLHE-GVXRKXQCSA-N
MW392.47 g/mol
LogP4.43
Rot. Bonds2

About [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 166612955) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID166612955
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2
InChIInChI=1S/C22H27F3N2O/c23-22(24,25)18-8-6-16(7-9-18)21(28)26-11-14-10-17(13-26)20-3-1-2-19(15-4-5-15)27(20)12-14/h6-9,14-15,17,19-20H,1-5,10-13H2/t14-,17+,19+,20-/m0/s1
InChIKeyOOWBQBJZBAOLHE-GVXRKXQCSA-N
XLogP4.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
(1R,2R,9R)-11-[3-(trifluoromethyl)benzoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194948
[(2R)-2-cyclohexylaziridin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102336297
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 46413390
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 166623067
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
N-cyclohexyl-N-methyl-4-[4-(trifluoromethyl)benzoyl]piperazine-1-sulfonamide
CID 34107789
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 166612955) is [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2.
What is the InChIKey of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is OOWBQBJZBAOLHE-GVXRKXQCSA-N. The full InChI is InChI=1S/C22H27F3N2O/c23-22(24,25)18-8-6-16(7-9-18)21(28)26-11-14-10-17(13-26)20-3-1-2-19(15-4-5-15)27(20)12-14/h6-9,14-15,17,19-20H,1-5,10-13H2/t14-,17+,19+,20-/m0/s1.
What are the key properties of [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 392.47 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 166612955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).