9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C28H31F6NO3 — CID 73052950

IUPAC9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H31F6NO3/c29-27(30,31)19-6-8-22(9-7-19)38-24-11-5-17-12-16(4-10-23(17)25(24)28(32,33)34)15-35-20-2-1-3-21(35)14-18(13-20)26(36)37/h4-5,10-12,18-22H,1-3,6-9,13-15H2,(H,36,37)
InChIKeyCONSDOVCNZJVGC-UHFFFAOYSA-N
MW543.55 g/mol
LogP7.58
Rot. Bonds5

About 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 73052950) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID73052950
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC(C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1
InChIInChI=1S/C28H31F6NO3/c29-27(30,31)19-6-8-22(9-7-19)38-24-11-5-17-12-16(4-10-23(17)25(24)28(32,33)34)15-35-20-2-1-3-21(35)14-18(13-20)26(36)37/h4-5,10-12,18-22H,1-3,6-9,13-15H2,(H,36,37)
InChIKeyCONSDOVCNZJVGC-UHFFFAOYSA-N
XLogP7.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 73052950) is 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is O=C(O)C1CC2CCCC(C1)N2Cc1ccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc2c1.
What is the InChIKey of 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is CONSDOVCNZJVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6NO3/c29-27(30,31)19-6-8-22(9-7-19)38-24-11-5-17-12-16(4-10-23(17)25(24)28(32,33)34)15-35-20-2-1-3-21(35)14-18(13-20)26(36)37/h4-5,10-12,18-22H,1-3,6-9,13-15H2,(H,36,37).
What are the key properties of 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 543.55 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 73052950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).