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

C26H31F3INO3 — CID 90051440

IUPACethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc3c(I)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C26H31F3INO3/c1-2-33-25(32)18-11-13-31(14-12-18)16-17-3-9-22-19(15-17)4-10-23(24(22)30)34-21-7-5-20(6-8-21)26(27,28)29/h3-4,9-10,15,18,20-21H,2,5-8,11-14,16H2,1H3
InChIKeyRFIREWOMRLNVLF-UHFFFAOYSA-N
MW589.44 g/mol
LogP6.72
Rot. Bonds6

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

ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 90051440) has the molecular formula C26H31F3INO3 and a molecular weight of 589.44 g/mol. Its IUPAC name is ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
PubChem CID90051440
Molecular FormulaC26H31F3INO3
Molecular Weight589.44 g/mol
Exact Mass589.13
IUPAC Nameethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc3c(I)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1
InChIInChI=1S/C26H31F3INO3/c1-2-33-25(32)18-11-13-31(14-12-18)16-17-3-9-22-19(15-17)4-10-23(24(22)30)34-21-7-5-20(6-8-21)26(27,28)29/h3-4,9-10,15,18,20-21H,2,5-8,11-14,16H2,1H3
InChIKeyRFIREWOMRLNVLF-UHFFFAOYSA-N
XLogP6.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.44
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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

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Related Compounds

ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 144562321
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
[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
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
(1S,5R)-3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 118235922
5-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]-5-azaspiro[2.3]hexane-2-carboxylic acid
CID 90025700
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate (CID 90051440) is ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc3c(I)c(OC4CCC(C(F)(F)F)CC4)ccc3c2)CC1.
What is the InChIKey of ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is RFIREWOMRLNVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3INO3/c1-2-33-25(32)18-11-13-31(14-12-18)16-17-3-9-22-19(15-17)4-10-23(24(22)30)34-21-7-5-20(6-8-21)26(27,28)29/h3-4,9-10,15,18,20-21H,2,5-8,11-14,16H2,1H3.
What are the key properties of ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 589.44 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-iodo-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 90051440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).