[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone

C23H28F6N2O2 — CID 20722860

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone
SMILESCC12CC(C(=O)N3CCCCC3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H28F6N2O2/c1-21-12-17(20(32)31-7-3-2-4-8-31)18(30-21)5-6-19(21)33-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h9-11,17-19,30H,2-8,12-13H2,1H3
InChIKeySXBROGQKGRXMQV-UHFFFAOYSA-N
MW478.48 g/mol
LogP5.15
Rot. Bonds4

About [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone (PubChem CID 20722860) has the molecular formula C23H28F6N2O2 and a molecular weight of 478.48 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone
PubChem CID20722860
Molecular FormulaC23H28F6N2O2
Molecular Weight478.48 g/mol
Exact Mass478.21
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone
SMILESCC12CC(C(=O)N3CCCCC3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C23H28F6N2O2/c1-21-12-17(20(32)31-7-3-2-4-8-31)18(30-21)5-6-19(21)33-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h9-11,17-19,30H,2-8,12-13H2,1H3
InChIKeySXBROGQKGRXMQV-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone (CID 20722860) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone is CC12CC(C(=O)N3CCCCC3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone?
The InChIKey is SXBROGQKGRXMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N2O2/c1-21-12-17(20(32)31-7-3-2-4-8-31)18(30-21)5-6-19(21)33-13-14-9-15(22(24,25)26)11-16(10-14)23(27,28)29/h9-11,17-19,30H,2-8,12-13H2,1H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone has a molecular weight of 478.48 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 20722860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).