tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate

C30H41F4NO3 — CID 144678503

IUPACtert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate
SMILESCC(C)(C)C1CCCCC1.CCOC(=O)C1CCN(Cc2c(OF)cc(C(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C20H21F4NO3.C10H20/c1-2-27-19(26)13-7-9-25(10-8-13)12-16-14-5-3-4-6-15(14)17(20(21,22)23)11-18(16)28-24;1-10(2,3)9-7-5-4-6-8-9/h3-6,11,13H,2,7-10,12H2,1H3;9H,4-8H2,1-3H3
InChIKeyQKYVUXGMKLEELM-UHFFFAOYSA-N
MW539.65 g/mol
LogP8.51
Rot. Bonds5

About tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate

tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate (PubChem CID 144678503) has the molecular formula C30H41F4NO3 and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate
PubChem CID144678503
Molecular FormulaC30H41F4NO3
Molecular Weight539.65 g/mol
Exact Mass539.30
IUPAC Nametert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate
SMILESCC(C)(C)C1CCCCC1.CCOC(=O)C1CCN(Cc2c(OF)cc(C(F)(F)F)c3ccccc23)CC1
InChIInChI=1S/C20H21F4NO3.C10H20/c1-2-27-19(26)13-7-9-25(10-8-13)12-16-14-5-3-4-6-15(14)17(20(21,22)23)11-18(16)28-24;1-10(2,3)9-7-5-4-6-8-9/h3-6,11,13H,2,7-10,12H2,1H3;9H,4-8H2,1-3H3
InChIKeyQKYVUXGMKLEELM-UHFFFAOYSA-N
XLogP8.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate
CID 3688957
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
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 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 1-[2-[4-methyl-3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxylate
CID 55477689
ethyl 1-[(3-methyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 10106780
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981

Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate (CID 144678503) is tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate is CC(C)(C)C1CCCCC1.CCOC(=O)C1CCN(Cc2c(OF)cc(C(F)(F)F)c3ccccc23)CC1.
What is the InChIKey of tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate?
The InChIKey is QKYVUXGMKLEELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO3.C10H20/c1-2-27-19(26)13-7-9-25(10-8-13)12-16-14-5-3-4-6-15(14)17(20(21,22)23)11-18(16)28-24;1-10(2,3)9-7-5-4-6-8-9/h3-6,11,13H,2,7-10,12H2,1H3;9H,4-8H2,1-3H3.
What are the key properties of tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate?
tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate has a molecular weight of 539.65 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;ethyl 1-[[2-fluorooxy-4-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 144678503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).