ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C22H26F3NO5 — CID 26393021

IUPACethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C2=C(C)OCCO2)CC1
InChIInChI=1S/C22H26F3NO5/c1-3-29-20(28)21(14-16-6-4-5-7-17(16)22(23,24)25)8-10-26(11-9-21)19(27)18-15(2)30-12-13-31-18/h4-7H,3,8-14H2,1-2H3
InChIKeyIPRJFXXYLHCLMJ-UHFFFAOYSA-N
MW441.45 g/mol
LogP3.70
Rot. Bonds5

About ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 26393021) has the molecular formula C22H26F3NO5 and a molecular weight of 441.45 g/mol. Its IUPAC name is ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID26393021
Molecular FormulaC22H26F3NO5
Molecular Weight441.45 g/mol
Exact Mass441.18
IUPAC Nameethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C2=C(C)OCCO2)CC1
InChIInChI=1S/C22H26F3NO5/c1-3-29-20(28)21(14-16-6-4-5-7-17(16)22(23,24)25)8-10-26(11-9-21)19(27)18-15(2)30-12-13-31-18/h4-7H,3,8-14H2,1-2H3
InChIKeyIPRJFXXYLHCLMJ-UHFFFAOYSA-N
XLogP3.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 42591640
ethyl (3R)-1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
CID 42526806
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 164533340
ethyl (3R)-3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 25381757
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 120808466
ethyl 4-[(2-chlorophenyl)methyl]-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-4-carboxylate
CID 25308162
ethyl 4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 95853639
ethyl 4-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 95853634
ethyl 1-(5-methoxyfuran-2-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 42527197
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 26393021) is ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2ccccc2C(F)(F)F)CCN(C(=O)C2=C(C)OCCO2)CC1.
What is the InChIKey of ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is IPRJFXXYLHCLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO5/c1-3-29-20(28)21(14-16-6-4-5-7-17(16)22(23,24)25)8-10-26(11-9-21)19(27)18-15(2)30-12-13-31-18/h4-7H,3,8-14H2,1-2H3.
What are the key properties of ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 26393021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).