1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane

C23H24F6N2O2 — CID 154005401

IUPAC1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C(F)(F)F)ccc1OC12CCC(CN(c3ccc(C(F)(F)F)cn3)C1)C2
InChIInChI=1S/C23H24F6N2O2/c1-2-9-32-19-10-16(22(24,25)26)3-5-18(19)33-21-8-7-15(11-21)13-31(14-21)20-6-4-17(12-30-20)23(27,28)29/h3-6,10,12,15H,2,7-9,11,13-14H2,1H3
InChIKeyMTZLLONBBGUKAI-UHFFFAOYSA-N
MW474.45 g/mol
LogP6.35
Rot. Bonds6

About 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane

1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (PubChem CID 154005401) has the molecular formula C23H24F6N2O2 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
PubChem CID154005401
Molecular FormulaC23H24F6N2O2
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane
SMILESCCCOc1cc(C(F)(F)F)ccc1OC12CCC(CN(c3ccc(C(F)(F)F)cn3)C1)C2
InChIInChI=1S/C23H24F6N2O2/c1-2-9-32-19-10-16(22(24,25)26)3-5-18(19)33-21-8-7-15(11-21)13-31(14-21)20-6-4-17(12-30-20)23(27,28)29/h3-6,10,12,15H,2,7-9,11,13-14H2,1H3
InChIKeyMTZLLONBBGUKAI-UHFFFAOYSA-N
XLogP6.35
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 ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-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

Related Compounds

3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
N-[5-(trifluoromethyl)-2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyphenoxy]propan-1-amine
CID 154558513
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
(5S,9S)-9-[2-(methoxymethoxy)-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.3.1]non-1(8)-ene
CID 143115690
3-[2-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-6-(trifluoromethyl)pyridazine
CID 162103877
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
(3S,5R)-3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 67046038
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902
(1R,5R)-3-hydroxy-8-[2-pentoxy-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 53303876
1-[5-(trifluoromethyl)-2-pyridinyl]azetidin-3-amine;dihydrochloride
CID 91623900

Frequently Asked Questions

What is the IUPAC name of 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane (CID 154005401) is 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is CCCOc1cc(C(F)(F)F)ccc1OC12CCC(CN(c3ccc(C(F)(F)F)cn3)C1)C2.
What is the InChIKey of 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is MTZLLONBBGUKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O2/c1-2-9-32-19-10-16(22(24,25)26)3-5-18(19)33-21-8-7-15(11-21)13-31(14-21)20-6-4-17(12-30-20)23(27,28)29/h3-6,10,12,15H,2,7-9,11,13-14H2,1H3.
What are the key properties of 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane?
1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 474.45 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-propoxy-4-(trifluoromethyl)phenoxy]-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 154005401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).