9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane

C28H36F3NO — CID 126489058

IUPAC9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
SMILESCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CCC5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H36F3NO/c1-18-9-13-24(14-10-18)33-26-16-12-21-17-20(11-15-25(21)27(26)28(29,30)31)19(2)32-22-5-3-6-23(32)8-4-7-22/h11-12,15-19,22-24H,3-10,13-14H2,1-2H3
InChIKeyRPYIZZIAFRSHQA-UHFFFAOYSA-N
MW459.60 g/mol
LogP8.28
Rot. Bonds4

About 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane

9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane (PubChem CID 126489058) has the molecular formula C28H36F3NO and a molecular weight of 459.60 g/mol. Its IUPAC name is 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
PubChem CID126489058
Molecular FormulaC28H36F3NO
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane
SMILESCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CCC5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H36F3NO/c1-18-9-13-24(14-10-18)33-26-16-12-21-17-20(11-15-25(21)27(26)28(29,30)31)19(2)32-22-5-3-6-23(32)8-4-7-22/h11-12,15-19,22-24H,3-10,13-14H2,1-2H3
InChIKeyRPYIZZIAFRSHQA-UHFFFAOYSA-N
XLogP8.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propan-1-ol
CID 90032710
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
2-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-2-(4-methylpiperidin-1-yl)acetic acid
CID 134526851
6-(1-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene;4-methylcyclohexan-1-ol;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbaldehyde;1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethanol;9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid;methyl 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 160899487
12-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 118255512
[3-(dihydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methanone
CID 147090783
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
7-(2-bromoethyl)-2-(4-methylcyclohexyl)oxy-1-(trifluoromethyl)naphthalene
CID 90027600
3-[[cyclopropyl-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 90026730
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510

Frequently Asked Questions

What is the IUPAC name of 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane (CID 126489058) is 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane is CC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CCC5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane?
The InChIKey is RPYIZZIAFRSHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO/c1-18-9-13-24(14-10-18)33-26-16-12-21-17-20(11-15-25(21)27(26)28(29,30)31)19(2)32-22-5-3-6-23(32)8-4-7-22/h11-12,15-19,22-24H,3-10,13-14H2,1-2H3.
What are the key properties of 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane?
9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane has a molecular weight of 459.60 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 126489058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).