N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen

C21H28FN3O3 — CID 170617459

IUPACN-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
SMILESCOC=O.Cc1ccc(NC(=O)N2CCCCC2C)cc1-c1cncc(F)c1.[H][H]
InChIInChI=1S/C19H22FN3O.C2H4O2.H2/c1-13-6-7-17(10-18(13)15-9-16(20)12-21-11-15)22-19(24)23-8-4-3-5-14(23)2;1-4-2-3;/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,22,24);2H,1H3;1H
InChIKeyAZCXSQUESWSXIZ-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.64
Rot. Bonds3

About N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen

N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen (PubChem CID 170617459) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
PubChem CID170617459
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC NameN-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen
SMILESCOC=O.Cc1ccc(NC(=O)N2CCCCC2C)cc1-c1cncc(F)c1.[H][H]
InChIInChI=1S/C19H22FN3O.C2H4O2.H2/c1-13-6-7-17(10-18(13)15-9-16(20)12-21-11-15)22-19(24)23-8-4-3-5-14(23)2;1-4-2-3;/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,22,24);2H,1H3;1H
InChIKeyAZCXSQUESWSXIZ-UHFFFAOYSA-N
XLogP4.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;methyl formate
CID 170617211
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 170617381
ethanol;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]piperidine-1-carboxamide;molecular hydrogen;hydroiodide
CID 170617268
N,N-dimethylformamide;N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617322
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431677
(1R,2R,5R)-2-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617393
(5S)-3-(difluoromethoxy)-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170447711
(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
(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
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
(1S,4R,5S)-5-cyano-N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 170617226

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen?
The IUPAC name of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen (CID 170617459) is N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen.
What is the SMILES notation for N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen?
The canonical SMILES for N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen is COC=O.Cc1ccc(NC(=O)N2CCCCC2C)cc1-c1cncc(F)c1.[H][H].
What is the InChIKey of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen?
The InChIKey is AZCXSQUESWSXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O.C2H4O2.H2/c1-13-6-7-17(10-18(13)15-9-16(20)12-21-11-15)22-19(24)23-8-4-3-5-14(23)2;1-4-2-3;/h6-7,9-12,14H,3-5,8H2,1-2H3,(H,22,24);2H,1H3;1H.
What are the key properties of N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen?
N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen has a molecular weight of 389.47 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]-2-methylpiperidine-1-carboxamide;methyl formate;molecular hydrogen is sourced from PubChem (CID 170617459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).