6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid

C27H29ClF3NO3 — CID 126489050

IUPAC6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid
SMILESO=C(O)C12CC3CCC1C(C2)N3Cc1ccc2c(Cl)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H29ClF3NO3/c28-24-20-8-1-15(14-32-18-5-9-21-22(32)13-26(21,12-18)25(33)34)11-16(20)2-10-23(24)35-19-6-3-17(4-7-19)27(29,30)31/h1-2,8,10-11,17-19,21-22H,3-7,9,12-14H2,(H,33,34)
InChIKeyFQOKNJDFRIHTOI-UHFFFAOYSA-N
MW507.98 g/mol
LogP6.82
Rot. Bonds5

About 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid

6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid (PubChem CID 126489050) has the molecular formula C27H29ClF3NO3 and a molecular weight of 507.98 g/mol. Its IUPAC name is 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid.

Molecular Properties

Compound Name6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid
PubChem CID126489050
Molecular FormulaC27H29ClF3NO3
Molecular Weight507.98 g/mol
Exact Mass507.18
IUPAC Name6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid
SMILESO=C(O)C12CC3CCC1C(C2)N3Cc1ccc2c(Cl)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C27H29ClF3NO3/c28-24-20-8-1-15(14-32-18-5-9-21-22(32)13-26(21,12-18)25(33)34)11-16(20)2-10-23(24)35-19-6-3-17(4-7-19)27(29,30)31/h1-2,8,10-11,17-19,21-22H,3-7,9,12-14H2,(H,33,34)
InChIKeyFQOKNJDFRIHTOI-UHFFFAOYSA-N
XLogP6.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.98
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027345
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
5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 90025700
1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-1-azaspiro[2.3]hexane-5-carboxylic acid
CID 90026273
2-[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]acetaldehyde
CID 141401075
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 144562321
4-[[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methylamino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 90026343
ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 90051440

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid?
The IUPAC name of 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid (CID 126489050) is 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid.
What is the SMILES notation for 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid?
The canonical SMILES for 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid is O=C(O)C12CC3CCC1C(C2)N3Cc1ccc2c(Cl)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid?
The InChIKey is FQOKNJDFRIHTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3NO3/c28-24-20-8-1-15(14-32-18-5-9-21-22(32)13-26(21,12-18)25(33)34)11-16(20)2-10-23(24)35-19-6-3-17(4-7-19)27(29,30)31/h1-2,8,10-11,17-19,21-22H,3-7,9,12-14H2,(H,33,34).
What are the key properties of 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid?
6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid has a molecular weight of 507.98 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-6-azatricyclo[3.3.1.02,7]nonane-1-carboxylic acid is sourced from PubChem (CID 126489050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).