4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

C31H40F3NO3 — CID 90026343

IUPAC4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C31H40F3NO3/c1-28(2,3)22-6-8-23(9-7-22)38-25-11-5-21-18-20(4-10-24(21)26(25)31(32,33)34)19-35-30-15-12-29(13-16-30,14-17-30)27(36)37/h4-5,10-11,18,22-23,35H,6-9,12-17,19H2,1-3H3,(H,36,37)
InChIKeyYALPMAUGZKDAKF-UHFFFAOYSA-N
MW531.66 g/mol
LogP8.11
Rot. Bonds6

About 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 90026343) has the molecular formula C31H40F3NO3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID90026343
Molecular FormulaC31H40F3NO3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(Oc2ccc3cc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C31H40F3NO3/c1-28(2,3)22-6-8-23(9-7-22)38-25-11-5-21-18-20(4-10-24(21)26(25)31(32,33)34)19-35-30-15-12-29(13-16-30,14-17-30)27(36)37/h4-5,10-11,18,22-23,35H,6-9,12-17,19H2,1-3H3,(H,36,37)
InChIKeyYALPMAUGZKDAKF-UHFFFAOYSA-N
XLogP8.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylate
CID 90051318
methyl 2,2-dimethyl-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]cyclobutane-1-carboxylate
CID 123182884
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
4-[1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methylamino]ethyl]cyclohexane-1-carboxylic acid
CID 118340417
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
4-[[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 73052786
2-[4-(1,1-difluoroethyl)cyclohexyl]oxy-6-propyl-1-(trifluoromethyl)naphthalene
CID 68607969
9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025431
1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid
CID 90026273
5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 90025700
9-[[6-(3-bicyclo[3.1.0]hexanyloxy)-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051446

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 90026343) is 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(C)C1CCC(Oc2ccc3cc(CNC45CCC(C(=O)O)(CC4)CC5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YALPMAUGZKDAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3NO3/c1-28(2,3)22-6-8-23(9-7-22)38-25-11-5-21-18-20(4-10-24(21)26(25)31(32,33)34)19-35-30-15-12-29(13-16-30,14-17-30)27(36)37/h4-5,10-11,18,22-23,35H,6-9,12-17,19H2,1-3H3,(H,36,37).
What are the key properties of 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 531.66 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 90026343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).