(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone

C22H23F3N2O — CID 171940233

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)n1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)20-11-5-10-19(26-20)21(28)16-12-17-8-4-9-18(13-16)27(17)14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-18H,4,8-9,12-14H2
InChIKeyPQRFSRCLASZKIB-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.12
Rot. Bonds4

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 171940233) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID171940233
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)n1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)20-11-5-10-19(26-20)21(28)16-12-17-8-4-9-18(13-16)27(17)14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-18H,4,8-9,12-14H2
InChIKeyPQRFSRCLASZKIB-UHFFFAOYSA-N
XLogP5.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 171940283
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950548
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1,2-oxazol-4-yl)methanone
CID 171938730
10-benzyl-4-(trifluoromethyl)-10-azabicyclo[4.3.1]decan-3-ol
CID 171936976
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(1-methylimidazol-2-yl)methanone
CID 171937465
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(dimethylamino)-3-pyridinyl]methanone
CID 171946870
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944859

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone (CID 171940233) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1cccc(C(F)(F)F)n1)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is PQRFSRCLASZKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)20-11-5-10-19(26-20)21(28)16-12-17-8-4-9-18(13-16)27(17)14-15-6-2-1-3-7-15/h1-3,5-7,10-11,16-18H,4,8-9,12-14H2.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 388.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 171940233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).