N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

C20H27F3N2O — CID 154817628

IUPACN,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCN(C)C[C@H]1[C@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H27F3N2O/c1-24(2)11-16-17-12-25(13-19(17)7-6-18(16)26-19)10-15-5-3-4-14(8-15)9-20(21,22)23/h3-5,8,16-18H,6-7,9-13H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyTWCIXVMCKPERQG-WJFTUGDTSA-N
MW368.44 g/mol
LogP3.33
Rot. Bonds5

About N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (PubChem CID 154817628) has the molecular formula C20H27F3N2O and a molecular weight of 368.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
PubChem CID154817628
Molecular FormulaC20H27F3N2O
Molecular Weight368.44 g/mol
Exact Mass368.21
IUPAC NameN,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCN(C)C[C@H]1[C@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C20H27F3N2O/c1-24(2)11-16-17-12-25(13-19(17)7-6-18(16)26-19)10-15-5-3-4-14(8-15)9-20(21,22)23/h3-5,8,16-18H,6-7,9-13H2,1-2H3/t16-,17+,18+,19+/m0/s1
InChIKeyTWCIXVMCKPERQG-WJFTUGDTSA-N
XLogP3.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (CID 154817628) is N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is CN(C)C[C@H]1[C@H]2CN(Cc3cccc(CC(F)(F)F)c3)C[C@]23CC[C@H]1O3.
What is the InChIKey of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The InChIKey is TWCIXVMCKPERQG-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H27F3N2O/c1-24(2)11-16-17-12-25(13-19(17)7-6-18(16)26-19)10-15-5-3-4-14(8-15)9-20(21,22)23/h3-5,8,16-18H,6-7,9-13H2,1-2H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine has a molecular weight of 368.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is sourced from PubChem (CID 154817628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).