ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide

C20H29FIN3O2 — CID 170617268

IUPACethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
SMILESCCO.Cc1ccc(NC(=O)N2CCCCC2)cc1-c1cncc(F)c1.I.[H][H]
InChIInChI=1S/C18H20FN3O.C2H6O.HI.H2/c1-13-5-6-16(21-18(23)22-7-3-2-4-8-22)10-17(13)14-9-15(19)12-20-11-14;1-2-3;;/h5-6,9-12H,2-4,7-8H2,1H3,(H,21,23);3H,2H2,1H3;2*1H
InChIKeyTYSVNSFKDXSNSE-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.08
Rot. Bonds2

About ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide

ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide (PubChem CID 170617268) has the molecular formula C20H29FIN3O2 and a molecular weight of 489.37 g/mol. Its IUPAC name is ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Nameethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
PubChem CID170617268
Molecular FormulaC20H29FIN3O2
Molecular Weight489.37 g/mol
Exact Mass489.13
IUPAC Nameethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
SMILESCCO.Cc1ccc(NC(=O)N2CCCCC2)cc1-c1cncc(F)c1.I.[H][H]
InChIInChI=1S/C18H20FN3O.C2H6O.HI.H2/c1-13-5-6-16(21-18(23)22-7-3-2-4-8-22)10-17(13)14-9-15(19)12-20-11-14;1-2-3;;/h5-6,9-12H,2-4,7-8H2,1H3,(H,21,23);3H,2H2,1H3;2*1H
InChIKeyTYSVNSFKDXSNSE-UHFFFAOYSA-N
XLogP5.08
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
CID 170617459
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170617226
N-[4-cyano-3-(5-fluoro-3-pyridinyl)phenyl]-4-methylpiperidine-1-carboxamide
CID 170617302
(1S)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617237
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
(1R,2S,5R)-6-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-N,2-N-dimethyl-6-azabicyclo[3.1.1]heptane-2,6-dicarboxamide
CID 170617417

Frequently Asked Questions

What is the IUPAC name of ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide?
The IUPAC name of ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide (CID 170617268) is ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide.
What is the SMILES notation for ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide?
The canonical SMILES for ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide is CCO.Cc1ccc(NC(=O)N2CCCCC2)cc1-c1cncc(F)c1.I.[H][H].
What is the InChIKey of ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide?
The InChIKey is TYSVNSFKDXSNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O.C2H6O.HI.H2/c1-13-5-6-16(21-18(23)22-7-3-2-4-8-22)10-17(13)14-9-15(19)12-20-11-14;1-2-3;;/h5-6,9-12H,2-4,7-8H2,1H3,(H,21,23);3H,2H2,1H3;2*1H.
What are the key properties of ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide?
ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide has a molecular weight of 489.37 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide is sourced from PubChem (CID 170617268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).