propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate

C28H34F6N2O2 — CID 144570560

IUPACpropan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate
SMILES[H]/N=C(\OC(C)C)C1CCN(Cc2cccc3ccc(OC4CCC(C(F)(F)F)CC4)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C28H34F6N2O2/c1-17(2)37-26(35)19-12-14-36(15-13-19)16-20-5-3-4-18-6-11-23(25(24(18)20)28(32,33)34)38-22-9-7-21(8-10-22)27(29,30)31/h3-6,11,17,19,21-22,35H,7-10,12-16H2,1-2H3/b35-26-
InChIKeyAPVWCQOHEDWNGB-JYUHDHNASA-N
MW544.58 g/mol
LogP7.97
Rot. Bonds6

About propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate

propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate (PubChem CID 144570560) has the molecular formula C28H34F6N2O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate.

Molecular Properties

Compound Namepropan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate
PubChem CID144570560
Molecular FormulaC28H34F6N2O2
Molecular Weight544.58 g/mol
Exact Mass544.25
IUPAC Namepropan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate
SMILES[H]/N=C(\OC(C)C)C1CCN(Cc2cccc3ccc(OC4CCC(C(F)(F)F)CC4)c(C(F)(F)F)c23)CC1
InChIInChI=1S/C28H34F6N2O2/c1-17(2)37-26(35)19-12-14-36(15-13-19)16-20-5-3-4-18-6-11-23(25(24(18)20)28(32,33)34)38-22-9-7-21(8-10-22)27(29,30)31/h3-6,11,17,19,21-22,35H,7-10,12-16H2,1-2H3/b35-26-
InChIKeyAPVWCQOHEDWNGB-JYUHDHNASA-N
XLogP7.97
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 8-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboximidate
CID 144570565
propan-2-yl 8-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 90037479
10-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-10-azabicyclo[4.3.1]decane-8-carboxylic acid
CID 118199847
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
ethyl 2-[(3R)-1-[[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-1-yl]methyl]piperidin-3-yl]acetate
CID 90065329
[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanol
CID 90028445
ethyl 1-[[5-(difluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylate
CID 118340415
4-[[(1R)-1-[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethyl]amino]cyclohexane-1-carboxylic acid
CID 73292730
1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid
CID 90026034
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
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate?
The IUPAC name of propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate (CID 144570560) is propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate.
What is the SMILES notation for propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate?
The canonical SMILES for propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate is [H]/N=C(\OC(C)C)C1CCN(Cc2cccc3ccc(OC4CCC(C(F)(F)F)CC4)c(C(F)(F)F)c23)CC1.
What is the InChIKey of propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate?
The InChIKey is APVWCQOHEDWNGB-JYUHDHNASA-N. The full InChI is InChI=1S/C28H34F6N2O2/c1-17(2)37-26(35)19-12-14-36(15-13-19)16-20-5-3-4-18-6-11-23(25(24(18)20)28(32,33)34)38-22-9-7-21(8-10-22)27(29,30)31/h3-6,11,17,19,21-22,35H,7-10,12-16H2,1-2H3/b35-26-.
What are the key properties of propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate?
propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate has a molecular weight of 544.58 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboximidate is sourced from PubChem (CID 144570560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).