4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid

C28H36F3NO3 — CID 73292734

IUPAC4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3ccc(C(C)NC4CCC(C(=O)O)CC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H36F3NO3/c1-3-18-4-13-23(14-5-18)35-25-15-10-19-6-7-21(16-24(19)26(25)28(29,30)31)17(2)32-22-11-8-20(9-12-22)27(33)34/h6-7,10,15-18,20,22-23,32H,3-5,8-9,11-14H2,1-2H3,(H,33,34)
InChIKeyVFMUJNZDGHCVIU-UHFFFAOYSA-N
MW491.59 g/mol
LogP7.50
Rot. Bonds7

About 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid

4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid (PubChem CID 73292734) has the molecular formula C28H36F3NO3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid
PubChem CID73292734
Molecular FormulaC28H36F3NO3
Molecular Weight491.59 g/mol
Exact Mass491.26
IUPAC Name4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Oc2ccc3ccc(C(C)NC4CCC(C(=O)O)CC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H36F3NO3/c1-3-18-4-13-23(14-5-18)35-25-15-10-19-6-7-21(16-24(19)26(25)28(29,30)31)17(2)32-22-11-8-20(9-12-22)27(33)34/h6-7,10,15-18,20,22-23,32H,3-5,8-9,11-14H2,1-2H3,(H,33,34)
InChIKeyVFMUJNZDGHCVIU-UHFFFAOYSA-N
XLogP7.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
CID 73292730
4-[(2S)-2-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 162059372
cis-(1S,3R)-3-[[[(1S)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]methyl]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 162602594
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
CID 118255510
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
CID 73293064
trans-(1S,3R)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 73292177
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
1-[(1R)-1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]piperidine
CID 141401078
2-[(1S,3S)-2,2-dimethyl-3-[1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutyl]acetic acid
CID 134292462
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488
1-[1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]piperidine-4-carboxylic acid
CID 73052781

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid (CID 73292734) is 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid is CCC1CCC(Oc2ccc3ccc(C(C)NC4CCC(C(=O)O)CC4)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid?
The InChIKey is VFMUJNZDGHCVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3NO3/c1-3-18-4-13-23(14-5-18)35-25-15-10-19-6-7-21(16-24(19)26(25)28(29,30)31)17(2)32-22-11-8-20(9-12-22)27(33)34/h6-7,10,15-18,20,22-23,32H,3-5,8-9,11-14H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid?
4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 7.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-(4-ethylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73292734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).