8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C28H34F3NO3 — CID 90027359

IUPAC8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CCN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-17-2-9-23(10-3-17)35-25-11-6-19-5-4-18(14-24(19)26(25)28(29,30)31)12-13-32-21-7-8-22(32)16-20(15-21)27(33)34/h4-6,11,14,17,20-23H,2-3,7-10,12-13,15-16H2,1H3,(H,33,34)
InChIKeyDQGLSFRIEBVGPA-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.69
Rot. Bonds6

About 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid

8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90027359) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90027359
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CCN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-17-2-9-23(10-3-17)35-25-11-6-19-5-4-18(14-24(19)26(25)28(29,30)31)12-13-32-21-7-8-22(32)16-20(15-21)27(33)34/h4-6,11,14,17,20-23H,2-3,7-10,12-13,15-16H2,1H3,(H,33,34)
InChIKeyDQGLSFRIEBVGPA-UHFFFAOYSA-N
XLogP6.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90027359) is 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Oc2ccc3ccc(CCN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is DQGLSFRIEBVGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-17-2-9-23(10-3-17)35-25-11-6-19-5-4-18(14-24(19)26(25)28(29,30)31)12-13-32-21-7-8-22(32)16-20(15-21)27(33)34/h4-6,11,14,17,20-23H,2-3,7-10,12-13,15-16H2,1H3,(H,33,34).
What are the key properties of 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90027359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).