but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine

C23H25F3N2O6 — CID 157422639

IUPACbut-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1ccc(OC[C@H]2CCCNC2)c(Oc2cccc(C(F)(F)F)c2)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H21F3N2O2.C4H4O4/c1-13-7-8-17(25-12-14-4-3-9-23-11-14)18(24-13)26-16-6-2-5-15(10-16)19(20,21)22;5-3(6)1-2-4(7)8/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyBPOYVBQHHVFYKT-UQKRIMTDSA-N
MW482.46 g/mol
LogP4.29
Rot. Bonds7

About but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine

but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine (PubChem CID 157422639) has the molecular formula C23H25F3N2O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine.

Molecular Properties

Compound Namebut-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine
PubChem CID157422639
Molecular FormulaC23H25F3N2O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Namebut-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine
SMILESCc1ccc(OC[C@H]2CCCNC2)c(Oc2cccc(C(F)(F)F)c2)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H21F3N2O2.C4H4O4/c1-13-7-8-17(25-12-14-4-3-9-23-11-14)18(24-13)26-16-6-2-5-15(10-16)19(20,21)22;5-3(6)1-2-4(7)8/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-;/m0./s1
InChIKeyBPOYVBQHHVFYKT-UQKRIMTDSA-N
XLogP4.29
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.29
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

2-[1-[4-(6-Cyclobutyloxy-5-methoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447105
2-[1-[4-[6-(Cyclopropylmethoxy)-5-methoxy-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447457
2-(2-Methoxy-3-methylaminomethyl-phenoxy)-6-trifluoromethyl-nicotinonitrile fumarate
CID 21930349
2-(4-fluorophenoxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 24775915
2-(2,4-difluorophenoxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 24776103
2-(2,6-difluorophenoxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68594766
2-(2,6-Difluorophenoxy)-6-methyl-3-(piperidin-3-ylmethoxy)pyridine
CID 68594768
6-Methyl-3-(piperidin-3-ylmethoxy)-2-[3-(trifluoromethyl)phenoxy]pyridine
CID 68594815
6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-(2,4,6-trifluorophenoxy)pyridine
CID 68594904
6-Methyl-3-(piperidin-3-ylmethoxy)-2-(2,4,6-trifluorophenoxy)pyridine
CID 68594905
2-(4-fluoro-2-methylphenoxy)-6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]pyridine
CID 68594912
2-(4-Fluoro-2-methylphenoxy)-6-methyl-3-(piperidin-3-ylmethoxy)pyridine
CID 68594917

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine?
The IUPAC name of but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine (CID 157422639) is but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine.
What is the SMILES notation for but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine?
The canonical SMILES for but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine is Cc1ccc(OC[C@H]2CCCNC2)c(Oc2cccc(C(F)(F)F)c2)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine?
The InChIKey is BPOYVBQHHVFYKT-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H21F3N2O2.C4H4O4/c1-13-7-8-17(25-12-14-4-3-9-23-11-14)18(24-13)26-16-6-2-5-15(10-16)19(20,21)22;5-3(6)1-2-4(7)8/h2,5-8,10,14,23H,3-4,9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/t14-;/m0./s1.
What are the key properties of but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine?
but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine has a molecular weight of 482.46 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-methyl-3-[[(3S)-piperidin-3-yl]methoxy]-2-[3-(trifluoromethyl)phenoxy]pyridine is sourced from PubChem (CID 157422639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).