[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone

C25H32F6N2O3 — CID 20722861

IUPAC[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone
SMILESCCC1(O)CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F6N2O3/c1-3-23(35)6-8-33(9-7-23)21(34)18-13-22(2)20(5-4-19(18)32-22)36-14-15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h10-12,18-20,32,35H,3-9,13-14H2,1-2H3
InChIKeyNMFRDNYZYZSZIG-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.90
Rot. Bonds5

About [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone

[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone (PubChem CID 20722861) has the molecular formula C25H32F6N2O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone
PubChem CID20722861
Molecular FormulaC25H32F6N2O3
Molecular Weight522.53 g/mol
Exact Mass522.23
IUPAC Name[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone
SMILESCCC1(O)CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H32F6N2O3/c1-3-23(35)6-8-33(9-7-23)21(34)18-13-22(2)20(5-4-19(18)32-22)36-14-15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h10-12,18-20,32,35H,3-9,13-14H2,1-2H3
InChIKeyNMFRDNYZYZSZIG-UHFFFAOYSA-N
XLogP4.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone with MolForge

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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]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone (CID 20722861) is [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone is CCC1(O)CCN(C(=O)C2CC3(C)NC2CCC3OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone?
The InChIKey is NMFRDNYZYZSZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N2O3/c1-3-23(35)6-8-33(9-7-23)21(34)18-13-22(2)20(5-4-19(18)32-22)36-14-15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h10-12,18-20,32,35H,3-9,13-14H2,1-2H3.
What are the key properties of [2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone?
[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-8-azabicyclo[3.2.1]octan-6-yl]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone has a molecular weight of 522.53 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-(4-ethyl-4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 20722861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).