ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate

C29H30F4N4O5 — CID 66818469

IUPACethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(Oc2nc(Oc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCC(CCN)CC3)cc2F)cc1
InChIInChI=1S/C29H30F4N4O5/c1-2-39-25(35)19-6-8-20(9-7-19)40-27-24(30)17-23(28(38)37-14-11-18(10-13-34)12-15-37)26(36-27)41-21-4-3-5-22(16-21)42-29(31,32)33/h3-9,16-18,35H,2,10-15,34H2,1H3/b35-25-
InChIKeyZURFVLXHXAHKFM-CKWSZQMZSA-N
MW590.57 g/mol
LogP6.27
Rot. Bonds10

About ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate

ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate (PubChem CID 66818469) has the molecular formula C29H30F4N4O5 and a molecular weight of 590.57 g/mol. Its IUPAC name is ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
PubChem CID66818469
Molecular FormulaC29H30F4N4O5
Molecular Weight590.57 g/mol
Exact Mass590.22
IUPAC Nameethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(Oc2nc(Oc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCC(CCN)CC3)cc2F)cc1
InChIInChI=1S/C29H30F4N4O5/c1-2-39-25(35)19-6-8-20(9-7-19)40-27-24(30)17-23(28(38)37-14-11-18(10-13-34)12-15-37)26(36-27)41-21-4-3-5-22(16-21)42-29(31,32)33/h3-9,16-18,35H,2,10-15,34H2,1H3/b35-25-
InChIKeyZURFVLXHXAHKFM-CKWSZQMZSA-N
XLogP6.27
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 68791138
ethyl 3-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818346
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
[4-(2-aminoethyl)piperidin-1-yl]-(2-phenoxy-6-propan-2-yloxy-4-pyridinyl)methanone
CID 141280408
ethyl 2-[3-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 54292965
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzamide
CID 67169178
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone
CID 174615359
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate?
The IUPAC name of ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate (CID 66818469) is ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate?
The canonical SMILES for ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(Oc2nc(Oc3cccc(OC(F)(F)F)c3)c(C(=O)N3CCC(CCN)CC3)cc2F)cc1.
What is the InChIKey of ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate?
The InChIKey is ZURFVLXHXAHKFM-CKWSZQMZSA-N. The full InChI is InChI=1S/C29H30F4N4O5/c1-2-39-25(35)19-6-8-20(9-7-19)40-27-24(30)17-23(28(38)37-14-11-18(10-13-34)12-15-37)26(36-27)41-21-4-3-5-22(16-21)42-29(31,32)33/h3-9,16-18,35H,2,10-15,34H2,1H3/b35-25-.
What are the key properties of ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate?
ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate has a molecular weight of 590.57 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate is sourced from PubChem (CID 66818469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).