2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid

C28H33F6NO3 — CID 73292236

IUPAC2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)CC(C)N1Cc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C28H33F6NO3/c1-3-20-14-18(26(36)37)13-16(2)35(20)15-17-5-4-6-23-22(17)11-12-24(25(23)28(32,33)34)38-21-9-7-19(8-10-21)27(29,30)31/h4-6,11-12,16,18-21H,3,7-10,13-15H2,1-2H3,(H,36,37)
InChIKeyWDLJZYWYFZREBQ-UHFFFAOYSA-N
MW545.56 g/mol
LogP7.82
Rot. Bonds6

About 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid

2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 73292236) has the molecular formula C28H33F6NO3 and a molecular weight of 545.56 g/mol. Its IUPAC name is 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
PubChem CID73292236
Molecular FormulaC28H33F6NO3
Molecular Weight545.56 g/mol
Exact Mass545.24
IUPAC Name2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
SMILESCCC1CC(C(=O)O)CC(C)N1Cc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C28H33F6NO3/c1-3-20-14-18(26(36)37)13-16(2)35(20)15-17-5-4-6-23-22(17)11-12-24(25(23)28(32,33)34)38-21-9-7-19(8-10-21)27(29,30)31/h4-6,11-12,16,18-21H,3,7-10,13-15H2,1-2H3,(H,36,37)
InChIKeyWDLJZYWYFZREBQ-UHFFFAOYSA-N
XLogP7.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90065281
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid
CID 73294374
8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
CID 160739876
6-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]hexanoic acid
CID 161019767
10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid
CID 118199847
6-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]hexanoic acid
CID 73294377
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
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
CID 144570535
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
N-prop-1-en-2-yl-N-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]butan-1-amine
CID 90065336
(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 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid (CID 73292236) is 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid is CCC1CC(C(=O)O)CC(C)N1Cc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12.
What is the InChIKey of 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is WDLJZYWYFZREBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6NO3/c1-3-20-14-18(26(36)37)13-16(2)35(20)15-17-5-4-6-23-22(17)11-12-24(25(23)28(32,33)34)38-21-9-7-19(8-10-21)27(29,30)31/h4-6,11-12,16,18-21H,3,7-10,13-15H2,1-2H3,(H,36,37).
What are the key properties of 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid?
2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 545.56 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73292236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).