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

C24H30F4N2O3 — CID 121257454

IUPAC3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C(C)CC2(C)CC1CC(C)(O)C2)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12
InChIInChI=1S/C24H30F4N2O3/c1-13(16-11-29-18-6-5-17(25)21(20(16)18)33-24(26,27)28)7-19(31)30-14(2)8-22(3)9-15(30)10-23(4,32)12-22/h5-6,11,13-15,29,32H,7-10,12H2,1-4H3
InChIKeyDZDBBTWARUZMBR-UHFFFAOYSA-N
MW470.51 g/mol
LogP5.63
Rot. Bonds4

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

3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one (PubChem CID 121257454) has the molecular formula C24H30F4N2O3 and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
PubChem CID121257454
Molecular FormulaC24H30F4N2O3
Molecular Weight470.51 g/mol
Exact Mass470.22
IUPAC Name3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one
SMILESCC(CC(=O)N1C(C)CC2(C)CC1CC(C)(O)C2)c1c[nH]c2ccc(F)c(OC(F)(F)F)c12
InChIInChI=1S/C24H30F4N2O3/c1-13(16-11-29-18-6-5-17(25)21(20(16)18)33-24(26,27)28)7-19(31)30-14(2)8-22(3)9-15(30)10-23(4,32)12-22/h5-6,11,13-15,29,32H,7-10,12H2,1-4H3
InChIKeyDZDBBTWARUZMBR-UHFFFAOYSA-N
XLogP5.63
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-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-(7-hydroxy-3,5,7-trimethyl-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-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one (CID 121257454) is 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-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-(7-hydroxy-3,5,7-trimethyl-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-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one is CC(CC(=O)N1C(C)CC2(C)CC1CC(C)(O)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-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
The InChIKey is DZDBBTWARUZMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N2O3/c1-13(16-11-29-18-6-5-17(25)21(20(16)18)33-24(26,27)28)7-19(31)30-14(2)8-22(3)9-15(30)10-23(4,32)12-22/h5-6,11,13-15,29,32H,7-10,12H2,1-4H3.
What are the key properties of 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one?
3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one has a molecular weight of 470.51 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-4-(trifluoromethoxy)-1H-indol-3-yl]-1-(7-hydroxy-3,5,7-trimethyl-2-azabicyclo[3.3.1]nonan-2-yl)butan-1-one is sourced from PubChem (CID 121257454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).