methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate

C22H23F2N3O2 — CID 143331239

IUPACmethyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate
SMILESC=C(C/N=C(\OC)c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cncc(F)c2)C1
InChIInChI=1S/C22H23F2N3O2/c1-15(11-26-21(29-2)16-5-7-19(23)8-6-16)17-4-3-9-27(14-17)22(28)18-10-20(24)13-25-12-18/h5-8,10,12-13,17H,1,3-4,9,11,14H2,2H3/b26-21-/t17-/m0/s1
InChIKeyFYERUHFDQLCQFS-OEJOWEAXSA-N
MW399.44 g/mol
LogP3.86
Rot. Bonds5

About methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate

methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate (PubChem CID 143331239) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate
PubChem CID143331239
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Namemethyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate
SMILESC=C(C/N=C(\OC)c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cncc(F)c2)C1
InChIInChI=1S/C22H23F2N3O2/c1-15(11-26-21(29-2)16-5-7-19(23)8-6-16)17-4-3-9-27(14-17)22(28)18-10-20(24)13-25-12-18/h5-8,10,12-13,17H,1,3-4,9,11,14H2,2H3/b26-21-/t17-/m0/s1
InChIKeyFYERUHFDQLCQFS-OEJOWEAXSA-N
XLogP3.86
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate?
The IUPAC name of methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate (CID 143331239) is methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate.
What is the SMILES notation for methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate?
The canonical SMILES for methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate is C=C(C/N=C(\OC)c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2cncc(F)c2)C1.
What is the InChIKey of methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate?
The InChIKey is FYERUHFDQLCQFS-OEJOWEAXSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-15(11-26-21(29-2)16-5-7-19(23)8-6-16)17-4-3-9-27(14-17)22(28)18-10-20(24)13-25-12-18/h5-8,10,12-13,17H,1,3-4,9,11,14H2,2H3/b26-21-/t17-/m0/s1.
What are the key properties of methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate?
methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate has a molecular weight of 399.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-N-[2-[(3R)-1-(5-fluoropyridine-3-carbonyl)piperidin-3-yl]prop-2-enyl]benzenecarboximidate is sourced from PubChem (CID 143331239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).