9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C28H34F3NO3 — CID 90027598

IUPAC9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-17-5-10-23(11-6-17)35-25-12-9-19-8-7-18(13-24(19)26(25)28(29,30)31)16-32-21-3-2-4-22(32)15-20(14-21)27(33)34/h7-9,12-13,17,20-23H,2-6,10-11,14-16H2,1H3,(H,33,34)
InChIKeyGLPZLHGKDWIHEP-UHFFFAOYSA-N
MW489.58 g/mol
LogP7.03
Rot. Bonds5

About 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90027598) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90027598
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-17-5-10-23(11-6-17)35-25-12-9-19-8-7-18(13-24(19)26(25)28(29,30)31)16-32-21-3-2-4-22(32)15-20(14-21)27(33)34/h7-9,12-13,17,20-23H,2-6,10-11,14-16H2,1H3,(H,33,34)
InChIKeyGLPZLHGKDWIHEP-UHFFFAOYSA-N
XLogP7.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90027598) is 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC1CCC(Oc2ccc3ccc(CN4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is GLPZLHGKDWIHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-17-5-10-23(11-6-17)35-25-12-9-19-8-7-18(13-24(19)26(25)28(29,30)31)16-32-21-3-2-4-22(32)15-20(14-21)27(33)34/h7-9,12-13,17,20-23H,2-6,10-11,14-16H2,1H3,(H,33,34).
What are the key properties of 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90027598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).