3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

C23H22F6N2O3 — CID 23159145

IUPAC3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2C2OCCO2)C3)nc1
InChIInChI=1S/C23H22F6N2O3/c24-22(25,26)13-1-5-19(18(9-13)21-32-7-8-33-21)34-17-10-15-3-4-16(11-17)31(15)20-6-2-14(12-30-20)23(27,28)29/h1-2,5-6,9,12,15-17,21H,3-4,7-8,10-11H2
InChIKeyMZMGKIHHPQYEEG-UHFFFAOYSA-N
MW488.43 g/mol
LogP5.74
Rot. Bonds4

About 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane

3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (PubChem CID 23159145) has the molecular formula C23H22F6N2O3 and a molecular weight of 488.43 g/mol. Its IUPAC name is 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
PubChem CID23159145
Molecular FormulaC23H22F6N2O3
Molecular Weight488.43 g/mol
Exact Mass488.15
IUPAC Name3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2C2OCCO2)C3)nc1
InChIInChI=1S/C23H22F6N2O3/c24-22(25,26)13-1-5-19(18(9-13)21-32-7-8-33-21)34-17-10-15-3-4-16(11-17)31(15)20-6-2-14(12-30-20)23(27,28)29/h1-2,5-6,9,12,15-17,21H,3-4,7-8,10-11H2
InChIKeyMZMGKIHHPQYEEG-UHFFFAOYSA-N
XLogP5.74
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.43
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane (CID 23159145) is 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is FC(F)(F)c1ccc(N2C3CCC2CC(Oc2ccc(C(F)(F)F)cc2C2OCCO2)C3)nc1.
What is the InChIKey of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is MZMGKIHHPQYEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3/c24-22(25,26)13-1-5-19(18(9-13)21-32-7-8-33-21)34-17-10-15-3-4-16(11-17)31(15)20-6-2-14(12-30-20)23(27,28)29/h1-2,5-6,9,12,15-17,21H,3-4,7-8,10-11H2.
What are the key properties of 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane?
3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 488.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 23159145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).