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

C29H36F3NO3 — CID 90027134

IUPAC9-[(1S)-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?/m0/s1
InChIKeyCERDYVGRKLJTIJ-ZEVSTAOKSA-N
MW503.61 g/mol
LogP7.59
Rot. Bonds5

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

9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 90027134) has the molecular formula C29H36F3NO3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID90027134
Molecular FormulaC29H36F3NO3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name9-[(1S)-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?/m0/s1
InChIKeyCERDYVGRKLJTIJ-ZEVSTAOKSA-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

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

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Related Compounds

CID 77846592
CID 77846592
CID 90027494
CID 90027494
CID 77846502
CID 77846502
CID 77846754
CID 77846754
CID 77847765
CID 77847765
CID 162668378
CID 162668378
CID 73051498
CID 73051498
CID 77846507
CID 77846507
CID 77846591
CID 77846591
CID 77846674
CID 77846674
CID 77846753
CID 77846753
CID 77846755
CID 77846755

Frequently Asked Questions

What is the IUPAC name of 9-[(1S)-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-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 90027134) is 9-[(1S)-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-[(1S)-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-[(1S)-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-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is CERDYVGRKLJTIJ-ZEVSTAOKSA-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?/m0/s1.
What are the key properties of 9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[(1S)-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-[(1S)-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 90027134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).