ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C31H42F3NO3 — CID 144562488

IUPACethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC.CCC1CCC(Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H36F3NO3.C2H6/c1-2-18-6-10-24(11-7-18)36-26-13-9-20-14-19(8-12-25(20)27(26)29(30,31)32)17-33-22-4-3-5-23(33)16-21(15-22)28(34)35;1-2/h8-9,12-14,18,21-24H,2-7,10-11,15-17H2,1H3,(H,34,35);1-2H3
InChIKeyBZSLUDVPNICEOP-UHFFFAOYSA-N
MW533.68 g/mol
LogP8.45
Rot. Bonds6

About ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 144562488) has the molecular formula C31H42F3NO3 and a molecular weight of 533.68 g/mol. Its IUPAC name is ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Nameethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID144562488
Molecular FormulaC31H42F3NO3
Molecular Weight533.68 g/mol
Exact Mass533.31
IUPAC Nameethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC.CCC1CCC(Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H36F3NO3.C2H6/c1-2-18-6-10-24(11-7-18)36-26-13-9-20-14-19(8-12-25(20)27(26)29(30,31)32)17-33-22-4-3-5-23(33)16-21(15-22)28(34)35;1-2/h8-9,12-14,18,21-24H,2-7,10-11,15-17H2,1H3,(H,34,35);1-2H3
InChIKeyBZSLUDVPNICEOP-UHFFFAOYSA-N
XLogP8.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 58.45
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
9-[[6-(4,4-difluorocyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90025431
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
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
9-[(1R)-1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]propyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90051420
8-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 73051838
2-[(3R)-1-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidin-3-yl]acetic acid
CID 73051352
methyl 9-[1-[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235923
9-[[5-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90037290
8-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 90027359
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922

Frequently Asked Questions

What is the IUPAC name of ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 144562488) is ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC.CCC1CCC(Oc2ccc3cc(CN4C5CCCC4CC(C(=O)O)C5)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is BZSLUDVPNICEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO3.C2H6/c1-2-18-6-10-24(11-7-18)36-26-13-9-20-14-19(8-12-25(20)27(26)29(30,31)32)17-33-22-4-3-5-23(33)16-21(15-22)28(34)35;1-2/h8-9,12-14,18,21-24H,2-7,10-11,15-17H2,1H3,(H,34,35);1-2H3.
What are the key properties of ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 533.68 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;9-[[6-(4-ethylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 144562488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).