10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid

C29H33F6NO3 — CID 118199847

IUPAC10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid
SMILESO=C(O)C1CC2CCCCC(C1)N2Cc1cccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c12
InChIInChI=1S/C29H33F6NO3/c30-28(31,32)20-9-11-23(12-10-20)39-24-13-8-17-4-3-5-18(25(17)26(24)29(33,34)35)16-36-21-6-1-2-7-22(36)15-19(14-21)27(37)38/h3-5,8,13,19-23H,1-2,6-7,9-12,14-16H2,(H,37,38)
InChIKeyZYKCFIBPGIOEBN-UHFFFAOYSA-N
MW557.58 g/mol
LogP7.97
Rot. Bonds5

About 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid

10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid (PubChem CID 118199847) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid.

Molecular Properties

Compound Name10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid
PubChem CID118199847
Molecular FormulaC29H33F6NO3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid
SMILESO=C(O)C1CC2CCCCC(C1)N2Cc1cccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c12
InChIInChI=1S/C29H33F6NO3/c30-28(31,32)20-9-11-23(12-10-20)39-24-13-8-17-4-3-5-18(25(17)26(24)29(33,34)35)16-36-21-6-1-2-7-22(36)15-19(14-21)27(37)38/h3-5,8,13,19-23H,1-2,6-7,9-12,14-16H2,(H,37,38)
InChIKeyZYKCFIBPGIOEBN-UHFFFAOYSA-N
XLogP7.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate
CID 144570565
propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90037479
8-[2-[3-fluoro-8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90028543
methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90065281
2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292236
8-[[8-chloro-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027345
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
9-[1-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025905
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
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 144562488

Frequently Asked Questions

What is the IUPAC name of 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid?
The IUPAC name of 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid (CID 118199847) is 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid.
What is the SMILES notation for 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid?
The canonical SMILES for 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid is O=C(O)C1CC2CCCCC(C1)N2Cc1cccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c12.
What is the InChIKey of 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid?
The InChIKey is ZYKCFIBPGIOEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6NO3/c30-28(31,32)20-9-11-23(12-10-20)39-24-13-8-17-4-3-5-18(25(17)26(24)29(33,34)35)16-36-21-6-1-2-7-22(36)15-19(14-21)27(37)38/h3-5,8,13,19-23H,1-2,6-7,9-12,14-16H2,(H,37,38).
What are the key properties of 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid?
10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid has a molecular weight of 557.58 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid is sourced from PubChem (CID 118199847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).