(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone

C23H24F3NO2 — CID 171949880

IUPAC(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO2/c1-15-7-17(9-19(8-15)23(24,25)26)22(28)18-10-20-13-29-14-21(11-18)27(20)12-16-5-3-2-4-6-16/h2-9,18,20-21H,10-14H2,1H3
InChIKeyUDONAHUSOAFIJE-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.88
Rot. Bonds4

About (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone (PubChem CID 171949880) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
PubChem CID171949880
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3NO2/c1-15-7-17(9-19(8-15)23(24,25)26)22(28)18-10-20-13-29-14-21(11-18)27(20)12-16-5-3-2-4-6-16/h2-9,18,20-21H,10-14H2,1H3
InChIKeyUDONAHUSOAFIJE-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949530
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-fluorophenyl)methanone
CID 171950932
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(difluoromethyl)phenyl]methanone
CID 171947714
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-propan-2-ylphenyl)methanone
CID 171947789
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949580
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947495
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone (CID 171949880) is (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone is Cc1cc(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is UDONAHUSOAFIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2/c1-15-7-17(9-19(8-15)23(24,25)26)22(28)18-10-20-13-29-14-21(11-18)27(20)12-16-5-3-2-4-6-16/h2-9,18,20-21H,10-14H2,1H3.
What are the key properties of (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone?
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 403.44 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-methyl-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 171949880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).