3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one

C25H32F4N2O2 — CID 121257455

IUPAC3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C(C)CC2(C)CC1CC(C)(C)C2)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12
InChIInChI=1S/C25H32F4N2O2/c1-14(17-12-30-19-7-6-18(26)22(21(17)19)33-25(27,28)29)8-20(32)31-15(2)9-24(5)11-16(31)10-23(3,4)13-24/h6-7,12,14-16,30H,8-11,13H2,1-5H3
InChIKeyZILSUQXULBOQMY-UHFFFAOYSA-N
MW468.54 g/mol
LogP6.91
Rot. Bonds4

About 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one

3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one (PubChem CID 121257455) has the molecular formula C25H32F4N2O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
PubChem CID121257455
Molecular FormulaC25H32F4N2O2
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C(C)CC2(C)CC1CC(C)(C)C2)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12
InChIInChI=1S/C25H32F4N2O2/c1-14(17-12-30-19-7-6-18(26)22(21(17)19)33-25(27,28)29)8-20(32)31-15(2)9-24(5)11-16(31)10-23(3,4)13-24/h6-7,12,14-16,30H,8-11,13H2,1-5H3
InChIKeyZILSUQXULBOQMY-UHFFFAOYSA-N
XLogP6.91
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The IUPAC name of 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one (CID 121257455) is 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one.
What is the SMILES notation for 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The canonical SMILES for 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one is CC(CC(=O)N1C(C)CC2(C)CC1CC(C)(C)C2)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12.
What is the InChIKey of 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The InChIKey is ZILSUQXULBOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N2O2/c1-14(17-12-30-19-7-6-18(26)22(21(17)19)33-25(27,28)29)8-20(32)31-15(2)9-24(5)11-16(31)10-23(3,4)13-24/h6-7,12,14-16,30H,8-11,13H2,1-5H3.
What are the key properties of 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one has a molecular weight of 468.54 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(3,5,7,7-tetramethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one is sourced from PubChem (CID 121257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).