9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C28H34F3NO3 — CID 90026794

IUPAC9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-17-5-9-23(10-6-17)35-25-12-8-19-13-18(7-11-24(19)26(25)28(29,30)31)16-32-21-3-2-4-22(32)15-20(14-21)27(33)34/h7-8,11-13,17,20-23H,2-6,9-10,14-16H2,1H3,(H,33,34)
InChIKeyKIYYBKSHLPVSPL-UHFFFAOYSA-N
MW489.58 g/mol
LogP7.03
Rot. Bonds5

About 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90026794) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90026794
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO3/c1-17-5-9-23(10-6-17)35-25-12-8-19-13-18(7-11-24(19)26(25)28(29,30)31)16-32-21-3-2-4-22(32)15-20(14-21)27(33)34/h7-8,11-13,17,20-23H,2-6,9-10,14-16H2,1H3,(H,33,34)
InChIKeyKIYYBKSHLPVSPL-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

Analyze 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

1-((2-((1r,4r)-4-Tert-butylcyclohexyloxy)-4-methylnaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CID 77846592
8-((S)-1-(8-(trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027494
3-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methylamino]cyclobutane-1-carboxylic acid
CID 77846502
1-[(4-Methyl-2-spiro[4.5]decan-8-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846754
1-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methyl]pyrrolidine-3-carboxylic acid
CID 77847765
(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 162668378
1-[[5-(Trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
CID 73051498
2-[1-[[2-(4-Tert-butylcyclohexyl)oxy-4-methylnaphthalen-1-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 77846507
1-[[4-Methyl-2-[4-(2-methylbutan-2-yl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 77846591
1-((2-(((trans)-4-(Tert-butyl)cyclohexyl)oxy)-4-iodonaphthalen-1-yl)methyl)piperidine-4-carboxylic acid
CID 77846674
1-[(4-Methyl-2-spiro[5.5]undecan-3-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846753
1-[(2-Cyclohexyloxy-4-methylnaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 77846755

Frequently Asked Questions

What is the IUPAC name of 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90026794) is 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC1CCC(Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is KIYYBKSHLPVSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-17-5-9-23(10-6-17)35-25-12-8-19-13-18(7-11-24(19)26(25)28(29,30)31)16-32-21-3-2-4-22(32)15-20(14-21)27(33)34/h7-8,11-13,17,20-23H,2-6,9-10,14-16H2,1H3,(H,33,34).
What are the key properties of 9-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[[6-(4-methylcyclohexyl)oxy-5-(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-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).