1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide

C24H31FN4O2 — CID 42866470

IUPAC1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1CC(C(=O)NCc2ccccn2)CCC1c1ccc(F)c(C)c1
InChIInChI=1S/C24H31FN4O2/c1-3-4-12-27-24(31)29-16-19(23(30)28-15-20-7-5-6-13-26-20)9-11-22(29)18-8-10-21(25)17(2)14-18/h5-8,10,13-14,19,22H,3-4,9,11-12,15-16H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyXEXZCZWBTGCWNJ-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.11
Rot. Bonds7

About 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide

1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide (PubChem CID 42866470) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
PubChem CID42866470
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
SMILESCCCCNC(=O)N1CC(C(=O)NCc2ccccn2)CCC1c1ccc(F)c(C)c1
InChIInChI=1S/C24H31FN4O2/c1-3-4-12-27-24(31)29-16-19(23(30)28-15-20-7-5-6-13-26-20)9-11-22(29)18-8-10-21(25)17(2)14-18/h5-8,10,13-14,19,22H,3-4,9,11-12,15-16H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyXEXZCZWBTGCWNJ-UHFFFAOYSA-N
XLogP4.11
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
(3S,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996998
(3R,6R)-1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 92996997
(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 93328595
1-N-butyl-6-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 46041651
(3S,6S)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92996779
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 100900934
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 46067672
(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 93328583
(3S,6R)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92996775

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide (CID 42866470) is 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide is CCCCNC(=O)N1CC(C(=O)NCc2ccccn2)CCC1c1ccc(F)c(C)c1.
What is the InChIKey of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide?
The InChIKey is XEXZCZWBTGCWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-3-4-12-27-24(31)29-16-19(23(30)28-15-20-7-5-6-13-26-20)9-11-22(29)18-8-10-21(25)17(2)14-18/h5-8,10,13-14,19,22H,3-4,9,11-12,15-16H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide?
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 42866470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).