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

C22H23F3N2O — CID 171940283

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cccnc1C(F)(F)F)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)21-19(10-5-11-26-21)20(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
InChIKeyKBFAJGJPSRUYPG-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.12
Rot. Bonds4

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

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 171940283) 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)-[2-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID171940283
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1cccnc1C(F)(F)F)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)21-19(10-5-11-26-21)20(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
InChIKeyKBFAJGJPSRUYPG-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

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone (CID 171940283) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1cccnc1C(F)(F)F)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is KBFAJGJPSRUYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)21-19(10-5-11-26-21)20(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)-[2-(trifluoromethyl)-3-pyridinyl]methanone?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethyl)-3-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)-[2-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 171940283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).