3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

C23H24F6N2O2 — CID 87099992

IUPAC3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H24F6N2O2/c1-2-9-32-20-10-14(22(24,25)26)3-7-19(20)33-18-11-16-5-6-17(12-18)31(16)21-8-4-15(13-30-21)23(27,28)29/h3-4,7-8,10,13,16-18H,2,5-6,9,11-12H2,1H3
InChIKeyPGNGSEYPGVFLHA-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.49
Rot. Bonds6

About 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (PubChem CID 87099992) has the molecular formula C23H24F6N2O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
PubChem CID87099992
Molecular FormulaC23H24F6N2O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H24F6N2O2/c1-2-9-32-20-10-14(22(24,25)26)3-7-19(20)33-18-11-16-5-6-17(12-18)31(16)21-8-4-15(13-30-21)23(27,28)29/h3-4,7-8,10,13,16-18H,2,5-6,9,11-12H2,1H3
InChIKeyPGNGSEYPGVFLHA-UHFFFAOYSA-N
XLogP6.49
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (CID 87099992) is 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is CCCOc1cc(C(F)(F)F)ccc1OC1CC2CCC(C1)N2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is PGNGSEYPGVFLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O2/c1-2-9-32-20-10-14(22(24,25)26)3-7-19(20)33-18-11-16-5-6-17(12-18)31(16)21-8-4-15(13-30-21)23(27,28)29/h3-4,7-8,10,13,16-18H,2,5-6,9,11-12H2,1H3.
What are the key properties of 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 474.45 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 87099992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).