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

C27H32F3NO3 — CID 90029416

IUPAC8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3NO3/c1-16-2-9-22(10-3-16)34-24-11-6-18-5-4-17(12-23(18)25(24)27(28,29)30)15-31-20-7-8-21(31)14-19(13-20)26(32)33/h4-6,11-12,16,19-22H,2-3,7-10,13-15H2,1H3,(H,32,33)
InChIKeyMKGGCKUWCSTHKY-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.64
Rot. Bonds5

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

8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 90029416) has the molecular formula C27H32F3NO3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID90029416
Molecular FormulaC27H32F3NO3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc(CN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H32F3NO3/c1-16-2-9-22(10-3-16)34-24-11-6-18-5-4-17(12-23(18)25(24)27(28,29)30)15-31-20-7-8-21(31)14-19(13-20)26(32)33/h4-6,11-12,16,19-22H,2-3,7-10,13-15H2,1H3,(H,32,33)
InChIKeyMKGGCKUWCSTHKY-UHFFFAOYSA-N
XLogP6.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 90029416) is 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC1CCC(Oc2ccc3ccc(CN4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is MKGGCKUWCSTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO3/c1-16-2-9-22(10-3-16)34-24-11-6-18-5-4-17(12-23(18)25(24)27(28,29)30)15-31-20-7-8-21(31)14-19(13-20)26(32)33/h4-6,11-12,16,19-22H,2-3,7-10,13-15H2,1H3,(H,32,33).
What are the key properties of 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 90029416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).