ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate

C35H40F3N3O5 — CID 176576731

IUPACethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate
SMILESCCOC(=O)CNCCOC1CCN(C(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)CC1
InChIInChI=1S/C35H40F3N3O5/c1-2-45-32(42)23-39-17-22-46-27-15-20-40(21-16-27)33(43)26-11-9-24(10-12-26)25-13-18-41(19-14-25)34(44)30-7-3-6-29-28(30)5-4-8-31(29)35(36,37)38/h3-12,25,27,39H,2,13-23H2,1H3
InChIKeyOQHFJDWVCDMESI-UHFFFAOYSA-N
MW639.72 g/mol
LogP5.65
Rot. Bonds10

About ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate

ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate (PubChem CID 176576731) has the molecular formula C35H40F3N3O5 and a molecular weight of 639.72 g/mol. Its IUPAC name is ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate
PubChem CID176576731
Molecular FormulaC35H40F3N3O5
Molecular Weight639.72 g/mol
Exact Mass639.29
IUPAC Nameethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate
SMILESCCOC(=O)CNCCOC1CCN(C(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)CC1
InChIInChI=1S/C35H40F3N3O5/c1-2-45-32(42)23-39-17-22-46-27-15-20-40(21-16-27)33(43)26-11-9-24(10-12-26)25-13-18-41(19-14-25)34(44)30-7-3-6-29-28(30)5-4-8-31(29)35(36,37)38/h3-12,25,27,39H,2,13-23H2,1H3
InChIKeyOQHFJDWVCDMESI-UHFFFAOYSA-N
XLogP5.65
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate with MolForge

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethyl]amino]acetate
CID 176760829
ethane;1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]phenyl]ethanone
CID 176576308
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl [4-[4-[[2-(trifluoromethyl)benzoyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930391
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 84587279
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
N-[1-(4-methylbenzoyl)piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 108555134
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
ethyl 2-(2-piperidin-4-yloxyethylamino)acetate
CID 176582615

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate?
The IUPAC name of ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate (CID 176576731) is ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate?
The canonical SMILES for ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate is CCOC(=O)CNCCOC1CCN(C(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)CC1.
What is the InChIKey of ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate?
The InChIKey is OQHFJDWVCDMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O5/c1-2-45-32(42)23-39-17-22-46-27-15-20-40(21-16-27)33(43)26-11-9-24(10-12-26)25-13-18-41(19-14-25)34(44)30-7-3-6-29-28(30)5-4-8-31(29)35(36,37)38/h3-12,25,27,39H,2,13-23H2,1H3.
What are the key properties of ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate?
ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate has a molecular weight of 639.72 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]piperidin-4-yl]oxyethylamino]acetate is sourced from PubChem (CID 176576731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).