9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C29H36F3NO3 — CID 90028586

IUPAC9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc([C@@H](C)N4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H36F3NO3/c1-17-6-11-24(12-7-17)36-26-13-10-19-8-9-20(16-25(19)27(26)29(30,31)32)18(2)33-22-4-3-5-23(33)15-21(14-22)28(34)35/h8-10,13,16-18,21-24H,3-7,11-12,14-15H2,1-2H3,(H,34,35)/t17?,18-,21?,22?,23?,24?/m1/s1
InChIKeyCERDYVGRKLJTIJ-DMDFOCLQSA-N
MW503.61 g/mol
LogP7.59
Rot. Bonds5

About 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90028586) has the molecular formula C29H36F3NO3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90028586
Molecular FormulaC29H36F3NO3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc([C@@H](C)N4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H36F3NO3/c1-17-6-11-24(12-7-17)36-26-13-10-19-8-9-20(16-25(19)27(26)29(30,31)32)18(2)33-22-4-3-5-23(33)15-21(14-22)28(34)35/h8-10,13,16-18,21-24H,3-7,11-12,14-15H2,1-2H3,(H,34,35)/t17?,18-,21?,22?,23?,24?/m1/s1
InChIKeyCERDYVGRKLJTIJ-DMDFOCLQSA-N
XLogP7.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90028586) is 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC1CCC(Oc2ccc3ccc([C@@H](C)N4C5CCCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is CERDYVGRKLJTIJ-DMDFOCLQSA-N. The full InChI is InChI=1S/C29H36F3NO3/c1-17-6-11-24(12-7-17)36-26-13-10-19-8-9-20(16-25(19)27(26)29(30,31)32)18(2)33-22-4-3-5-23(33)15-21(14-22)28(34)35/h8-10,13,16-18,21-24H,3-7,11-12,14-15H2,1-2H3,(H,34,35)/t17?,18-,21?,22?,23?,24?/m1/s1.
What are the key properties of 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 503.61 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 90028586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).