ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate

C29H40F3NO3 — CID 144562321

IUPACethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(Cc2ccc3c(C)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C27H34F3NO3.C2H6/c1-3-33-26(32)20-12-14-31(15-13-20)17-19-4-10-24-18(2)25(11-5-21(24)16-19)34-23-8-6-22(7-9-23)27(28,29)30;1-2/h4-5,10-11,16,20,22-23H,3,6-9,12-15,17H2,1-2H3;1-2H3
InChIKeyAATYCFGTDOSXAI-UHFFFAOYSA-N
MW507.64 g/mol
LogP7.45
Rot. Bonds6

About ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate

ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 144562321) has the molecular formula C29H40F3NO3 and a molecular weight of 507.64 g/mol. Its IUPAC name is ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
PubChem CID144562321
Molecular FormulaC29H40F3NO3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Nameethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
SMILESCC.CCOC(=O)C1CCN(Cc2ccc3c(C)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C27H34F3NO3.C2H6/c1-3-33-26(32)20-12-14-31(15-13-20)17-19-4-10-24-18(2)25(11-5-21(24)16-19)34-23-8-6-22(7-9-23)27(28,29)30;1-2/h4-5,10-11,16,20,22-23H,3,6-9,12-15,17H2,1-2H3;1-2H3
InChIKeyAATYCFGTDOSXAI-UHFFFAOYSA-N
XLogP7.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 90051440
ethyl 1-[[5-(difluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118340415
1-[[5-formyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carbaldehyde
CID 144562283
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
ethyl 1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylate;1-[[6-[4-(trifluoromethyl)cyclohexyl]oxyquinolin-2-yl]methyl]piperidine-4-carboxylic acid
CID 158808959
[6-[(4-ethoxycarbonylpiperidin-1-yl)methyl]naphthalen-2-yl]oxidanium
CID 140661185
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
1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid;ethyl 1-[[6-(4,4-dimethylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 158328113
ethyl 1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylate;1-[(5-heptoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 159731859
methyl 9-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 118235914
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate (CID 144562321) is ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate is CC.CCOC(=O)C1CCN(Cc2ccc3c(C)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1.
What is the InChIKey of ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is AATYCFGTDOSXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO3.C2H6/c1-3-33-26(32)20-12-14-31(15-13-20)17-19-4-10-24-18(2)25(11-5-21(24)16-19)34-23-8-6-22(7-9-23)27(28,29)30;1-2/h4-5,10-11,16,20,22-23H,3,6-9,12-15,17H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 144562321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).