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

C22H26F6N2O2 — CID 20722865

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCC12CC(C(=O)N3CCCC3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C22H26F6N2O2/c1-20-11-16(19(31)30-6-2-3-7-30)17(29-20)4-5-18(20)32-12-13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h8-10,16-18,29H,2-7,11-12H2,1H3
InChIKeyGISQHPFKZXYAPB-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.76
Rot. Bonds4

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

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 20722865) has the molecular formula C22H26F6N2O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID20722865
Molecular FormulaC22H26F6N2O2
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESCC12CC(C(=O)N3CCCC3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
InChIInChI=1S/C22H26F6N2O2/c1-20-11-16(19(31)30-6-2-3-7-30)17(29-20)4-5-18(20)32-12-13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h8-10,16-18,29H,2-7,11-12H2,1H3
InChIKeyGISQHPFKZXYAPB-UHFFFAOYSA-N
XLogP4.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.76
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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 20722865) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-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]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is CC12CC(C(=O)N3CCCC3)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]-pyrrolidin-1-ylmethanone?
The InChIKey is GISQHPFKZXYAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N2O2/c1-20-11-16(19(31)30-6-2-3-7-30)17(29-20)4-5-18(20)32-12-13-8-14(21(23,24)25)10-15(9-13)22(26,27)28/h8-10,16-18,29H,2-7,11-12H2,1H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 464.45 g/mol, XLogP of 4.76, 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 20722865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).