(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine

C21H23FN2O6 — CID 158102057

IUPAC(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
SMILESFc1ccc(Oc2ncccc2OC[C@@H]2CCCNC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19FN2O2.C4H4O4/c18-14-5-7-15(8-6-14)22-17-16(4-2-10-20-17)21-12-13-3-1-9-19-11-13;5-3(6)1-2-4(7)8/h2,4-8,10,13,19H,1,3,9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1
InChIKeyFPJPWFSZCOGCHZ-CSCOWPIISA-N
MW418.42 g/mol
LogP3.10
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine

(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine (PubChem CID 158102057) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
PubChem CID158102057
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine
SMILESFc1ccc(Oc2ncccc2OC[C@@H]2CCCNC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H19FN2O2.C4H4O4/c18-14-5-7-15(8-6-14)22-17-16(4-2-10-20-17)21-12-13-3-1-9-19-11-13;5-3(6)1-2-4(7)8/h2,4-8,10,13,19H,1,3,9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1
InChIKeyFPJPWFSZCOGCHZ-CSCOWPIISA-N
XLogP3.10
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;3-[[(3S)-piperidin-3-yl]methoxy]-2-(2-propan-2-yloxyphenoxy)pyridine
CID 158162824
2-(4-chlorophenoxy)-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68598055
2-(3,4-difluorophenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68594813
2-(4-chloro-3-fluorophenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595188
2-(4-chloro-3-fluorophenoxy)-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68598179
2-(3-methylphenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595656
2-(2-chloro-4-fluorophenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68596688
2-(2-methylphenoxy)-3-(piperidin-3-ylmethoxy)pyridine
CID 68595617
(E)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-5-yloxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 158492905
3-(piperidin-3-ylmethoxy)-2-(2-propan-2-yloxyphenoxy)pyridine
CID 68596079
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
(E)-but-2-enedioic acid;(3S)-3-[[2-(4-chloro-2-methoxyphenoxy)-4-fluorophenoxy]methyl]piperidine
CID 158543944

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine (CID 158102057) is (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine is Fc1ccc(Oc2ncccc2OC[C@@H]2CCCNC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine?
The InChIKey is FPJPWFSZCOGCHZ-CSCOWPIISA-N. The full InChI is InChI=1S/C17H19FN2O2.C4H4O4/c18-14-5-7-15(8-6-14)22-17-16(4-2-10-20-17)21-12-13-3-1-9-19-11-13;5-3(6)1-2-4(7)8/h2,4-8,10,13,19H,1,3,9,11-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1.
What are the key properties of (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine?
(E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine has a molecular weight of 418.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(4-fluorophenoxy)-3-[[(3R)-piperidin-3-yl]methoxy]pyridine is sourced from PubChem (CID 158102057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).