methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

C28H34F3NO3 — CID 90051393

IUPACmethyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CCCC(C1)N2Cc1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H34F3NO3/c1-34-27(33)21-14-23-3-2-4-24(15-21)32(23)17-18-5-6-20-16-26(10-7-19(20)13-18)35-25-11-8-22(9-12-25)28(29,30)31/h5-7,10,13,16,21-25H,2-4,8-9,11-12,14-15,17H2,1H3
InChIKeyFCFSESNPTYHBKN-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.65
Rot. Bonds5

About methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate

methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 90051393) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID90051393
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Namemethyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1CC2CCCC(C1)N2Cc1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H34F3NO3/c1-34-27(33)21-14-23-3-2-4-24(15-21)32(23)17-18-5-6-20-16-26(10-7-19(20)13-18)35-25-11-8-22(9-12-25)28(29,30)31/h5-7,10,13,16,21-25H,2-4,8-9,11-12,14-15,17H2,1H3
InChIKeyFCFSESNPTYHBKN-UHFFFAOYSA-N
XLogP6.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 73052950
(1S,5R)-9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 72725208
methyl 1-[[6-[4-(2-methoxypropan-2-yl)cyclohexyl]oxynaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 66926452
8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027345
3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylic acid;methyl 3-[1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]azetidin-3-yl]cyclohexane-1-carboxylate
CID 159092343
methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90065281
1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylic acid;methane;methyl 1-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methyl]pyrrolidine-3-carboxylate
CID 159481087
1-[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethanone
CID 90026270
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl 3-[3-[1-[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]propan-2-yl]cyclopentyl]cyclohexane-1-carboxylate
CID 123385958

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate (CID 90051393) is methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1CC2CCCC(C1)N2Cc1ccc2cc(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is FCFSESNPTYHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-34-27(33)21-14-23-3-2-4-24(15-21)32(23)17-18-5-6-20-16-26(10-7-19(20)13-18)35-25-11-8-22(9-12-25)28(29,30)31/h5-7,10,13,16,21-25H,2-4,8-9,11-12,14-15,17H2,1H3.
What are the key properties of methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate?
methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 90051393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).