8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C27H33F3N2O3 — CID 73051838

IUPAC8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCC1CCC(Oc2ccc3nc(CN4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H33F3N2O3/c1-2-16-3-8-21(9-4-16)35-24-12-11-23-22(25(24)27(28,29)30)10-5-18(31-23)15-32-19-6-7-20(32)14-17(13-19)26(33)34/h5,10-12,16-17,19-21H,2-4,6-9,13-15H2,1H3,(H,33,34)
InChIKeyNBSYUPYMLBYLIS-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.43
Rot. Bonds6

About 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 73051838) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID73051838
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCCC1CCC(Oc2ccc3nc(CN4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H33F3N2O3/c1-2-16-3-8-21(9-4-16)35-24-12-11-23-22(25(24)27(28,29)30)10-5-18(31-23)15-32-19-6-7-20(32)14-17(13-19)26(33)34/h5,10-12,16-17,19-21H,2-4,6-9,13-15H2,1H3,(H,33,34)
InChIKeyNBSYUPYMLBYLIS-UHFFFAOYSA-N
XLogP6.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 73051838) is 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CCC1CCC(Oc2ccc3nc(CN4C5CCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is NBSYUPYMLBYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-2-16-3-8-21(9-4-16)35-24-12-11-23-22(25(24)27(28,29)30)10-5-18(31-23)15-32-19-6-7-20(32)14-17(13-19)26(33)34/h5,10-12,16-17,19-21H,2-4,6-9,13-15H2,1H3,(H,33,34).
What are the key properties of 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 490.57 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 73051838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).