3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane

C50H62F6N4O6 — CID 162113895

IUPAC3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane
SMILESCc1ccc(OC2CC3CCCC(C2)N3Oc2ccc(C(F)(F)F)cn2)c(OCC(C)C)c1.Cc1ccc(OC2CC3CCCC(C2)N3Oc2ccc(C(F)(F)F)cn2)c(OCC(C)C)c1
InChIInChI=1S/2C25H31F3N2O3/c2*1-16(2)15-31-23-11-17(3)7-9-22(23)32-21-12-19-5-4-6-20(13-21)30(19)33-24-10-8-18(14-29-24)25(26,27)28/h2*7-11,14,16,19-21H,4-6,12-13,15H2,1-3H3
InChIKeyZGMYARNVXFLQIF-UHFFFAOYSA-N
MW929.06 g/mol
LogP12.40
Rot. Bonds14

About 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane

3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 162113895) has the molecular formula C50H62F6N4O6 and a molecular weight of 929.06 g/mol. Its IUPAC name is 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane
PubChem CID162113895
Molecular FormulaC50H62F6N4O6
Molecular Weight929.06 g/mol
Exact Mass928.46
IUPAC Name3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane
SMILESCc1ccc(OC2CC3CCCC(C2)N3Oc2ccc(C(F)(F)F)cn2)c(OCC(C)C)c1.Cc1ccc(OC2CC3CCCC(C2)N3Oc2ccc(C(F)(F)F)cn2)c(OCC(C)C)c1
InChIInChI=1S/2C25H31F3N2O3/c2*1-16(2)15-31-23-11-17(3)7-9-22(23)32-21-12-19-5-4-6-20(13-21)30(19)33-24-10-8-18(14-29-24)25(26,27)28/h2*7-11,14,16,19-21H,4-6,12-13,15H2,1-3H3
InChIKeyZGMYARNVXFLQIF-UHFFFAOYSA-N
XLogP12.40
TPSA87.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.06
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777
Acynonapyr
CID 132115472
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-(2-methyl-1-phenylpropan-2-yl)oxypyridine
CID 9807311
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(2-methyl-1-phenylpropan-2-yl)oxypyridine
CID 9850681
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
CID 21262776
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)ethoxy]pyridine
CID 21262779
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(4-fluorophenyl)methoxy]pyridine
CID 21262780
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[(3,4-difluorophenyl)methoxy]pyridine
CID 21262781
4-{2-[3,4-Bis(difluoromethoxy)phenyl]-2-{6-[4-(trifluoromethoxy)phenoxy]-3-pyridyl}ethyl}pyridine
CID 21262788
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-2-[2-(4-fluorophenyl)propan-2-yloxy]pyridine
CID 21262790
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-(4-prop-2-enylphenoxy)pyridine
CID 21262792
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-[2-(4-fluorophenyl)-2-methylpropoxy]pyridine
CID 21262793

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane (CID 162113895) is 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane is Cc1ccc(OC2CC3CCCC(C2)N3Oc2ccc(C(F)(F)F)cn2)c(OCC(C)C)c1.Cc1ccc(OC2CC3CCCC(C2)N3Oc2ccc(C(F)(F)F)cn2)c(OCC(C)C)c1.
What is the InChIKey of 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is ZGMYARNVXFLQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H31F3N2O3/c2*1-16(2)15-31-23-11-17(3)7-9-22(23)32-21-12-19-5-4-6-20(13-21)30(19)33-24-10-8-18(14-29-24)25(26,27)28/h2*7-11,14,16,19-21H,4-6,12-13,15H2,1-3H3.
What are the key properties of 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane?
3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 929.06 g/mol, XLogP of 12.40, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-2-(2-methylpropoxy)phenoxy]-9-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 162113895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).