ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde

C55H69F6NO7 — CID 158421051

IUPACethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde
SMILESCC1CCC(Oc2ccc3cccc(C=O)c3c2C(F)(F)F)CC1.CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(Cc2cccc3ccc(OC4CCC(C)CC4)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C27H34F3NO3.C19H19F3O2.C9H16O2/c1-3-33-26(32)20-13-15-31(16-14-20)17-21-6-4-5-19-9-12-23(25(24(19)21)27(28,29)30)34-22-10-7-18(2)8-11-22;1-12-5-8-15(9-6-12)24-16-10-7-13-3-2-4-14(11-23)17(13)18(16)19(20,21)22;1-2-11-9(10)8-6-4-3-5-7-8/h4-6,9,12,18,20,22H,3,7-8,10-11,13-17H2,1-2H3;2-4,7,10-12,15H,5-6,8-9H2,1H3;8H,2-7H2,1H3
InChIKeyHAMMYKDKQBADHJ-UHFFFAOYSA-N
MW970.14 g/mol
LogP14.35
Rot. Bonds11

About ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde

ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde (PubChem CID 158421051) has the molecular formula C55H69F6NO7 and a molecular weight of 970.14 g/mol. Its IUPAC name is ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde.

Molecular Properties

Compound Nameethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde
PubChem CID158421051
Molecular FormulaC55H69F6NO7
Molecular Weight970.14 g/mol
Exact Mass969.50
IUPAC Nameethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde
SMILESCC1CCC(Oc2ccc3cccc(C=O)c3c2C(F)(F)F)CC1.CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(Cc2cccc3ccc(OC4CCC(C)CC4)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C27H34F3NO3.C19H19F3O2.C9H16O2/c1-3-33-26(32)20-13-15-31(16-14-20)17-21-6-4-5-19-9-12-23(25(24(19)21)27(28,29)30)34-22-10-7-18(2)8-11-22;1-12-5-8-15(9-6-12)24-16-10-7-13-3-2-4-14(11-23)17(13)18(16)19(20,21)22;1-2-11-9(10)8-6-4-3-5-7-8/h4-6,9,12,18,20,22H,3,7-8,10-11,13-17H2,1-2H3;2-4,7,10-12,15H,5-6,8-9H2,1H3;8H,2-7H2,1H3
InChIKeyHAMMYKDKQBADHJ-UHFFFAOYSA-N
XLogP14.35
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.14
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde with MolForge

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Related Compounds

ethyl cyclohexanecarboxylate;ethyl 1-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 161348098
ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate
CID 90065329
propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90037479
propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate
CID 144570560
10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid
CID 118199847
ethyl 1-[[6-(4-methylcyclohexyl)oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118347020
ethane;ethyl 1-[[5-methyl-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 144562321
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
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593

Frequently Asked Questions

What is the IUPAC name of ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde?
The IUPAC name of ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde (CID 158421051) is ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde.
What is the SMILES notation for ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde?
The canonical SMILES for ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde is CC1CCC(Oc2ccc3cccc(C=O)c3c2C(F)(F)F)CC1.CCOC(=O)C1CCCCC1.CCOC(=O)C1CCN(Cc2cccc3ccc(OC4CCC(C)CC4)c(C(F)(F)F)c23)CC1.
What is the InChIKey of ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde?
The InChIKey is HAMMYKDKQBADHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3NO3.C19H19F3O2.C9H16O2/c1-3-33-26(32)20-13-15-31(16-14-20)17-21-6-4-5-19-9-12-23(25(24(19)21)27(28,29)30)34-22-10-7-18(2)8-11-22;1-12-5-8-15(9-6-12)24-16-10-7-13-3-2-4-14(11-23)17(13)18(16)19(20,21)22;1-2-11-9(10)8-6-4-3-5-7-8/h4-6,9,12,18,20,22H,3,7-8,10-11,13-17H2,1-2H3;2-4,7,10-12,15H,5-6,8-9H2,1H3;8H,2-7H2,1H3.
What are the key properties of ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde?
ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde has a molecular weight of 970.14 g/mol, XLogP of 14.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclohexanecarboxylate;ethyl 1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalene-1-carbaldehyde is sourced from PubChem (CID 158421051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).