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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Related Compounds

Benzyl 4-[(1-methylpyridin-1-ium-3-carbonyl)amino]butanoate iodide
CID 14750662
3-Pyridinecarboxylic acid, 5-fluoro-, 1,6-hexanediyl ester
CID 211815
3-Pyridinecarboxylic acid, 2-((phenylmethyl)(3-pyridinylcarbonyl)amino)butyl ester
CID 3021380
3-Pyridinecarboxylic acid, 2-((phenylmethyl)(3-pyridinylcarbonyl)amino)ethyl ester
CID 3052987
3-Pyridinecarboxylic acid, 2-methyl-2-((phenylmethyl)(3-pyridinylcarbonyl)amino)propyl ester
CID 13222039
(2,5-Difluorophenyl){1-[(2-methoxypyridin-3-yl)carbonyl]piperidin-3-yl}methanone
CID 16191698
N-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxy-N-methylpyridine-3-carboxamide
CID 18115884
Methyl 6-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]carbonyl}nicotinate
CID 23723812
[2-(4-Fluorophenyl)morpholin-4-yl]-pyridin-3-ylmethanone
CID 42949360
3-({3-[2-(2,6-Difluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyridine
CID 45179184
Ethyl 1-[5-(3-fluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
CID 46032889
Ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
CID 46032948

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).