methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

C31H40F3NO3 — CID 118235923

IUPACmethyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)OC)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C31H40F3NO3/c1-4-20-8-12-26(13-9-20)38-28-15-11-22-16-21(10-14-27(22)29(28)31(32,33)34)19(2)35-24-6-5-7-25(35)18-23(17-24)30(36)37-3/h10-11,14-16,19-20,23-26H,4-9,12-13,17-18H2,1-3H3
InChIKeyFKVGGZYDYJWQJW-UHFFFAOYSA-N
MW531.66 g/mol
LogP8.07
Rot. Bonds6

About methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 118235923) has the molecular formula C31H40F3NO3 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID118235923
Molecular FormulaC31H40F3NO3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Namemethyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)OC)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C31H40F3NO3/c1-4-20-8-12-26(13-9-20)38-28-15-11-22-16-21(10-14-27(22)29(28)31(32,33)34)19(2)35-24-6-5-7-25(35)18-23(17-24)30(36)37-3/h10-11,14-16,19-20,23-26H,4-9,12-13,17-18H2,1-3H3
InChIKeyFKVGGZYDYJWQJW-UHFFFAOYSA-N
XLogP8.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (CID 118235923) is methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is CCC1CCC(Oc2ccc3cc(C(C)N4C5CCCC4CC(C(=O)OC)C5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is FKVGGZYDYJWQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3NO3/c1-4-20-8-12-26(13-9-20)38-28-15-11-22-16-21(10-14-27(22)29(28)31(32,33)34)19(2)35-24-6-5-7-25(35)18-23(17-24)30(36)37-3/h10-11,14-16,19-20,23-26H,4-9,12-13,17-18H2,1-3H3.
What are the key properties of methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 8.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 118235923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).