1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

C21H30FN3O2 — CID 46067622

IUPAC1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)C1CCC(c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1
InChIInChI=1S/C21H30FN3O2/c1-4-6-12-24-21(27)25-14-17(20(26)23-11-5-2)8-10-19(25)16-7-9-18(22)15(3)13-16/h5,7,9,13,17,19H,2,4,6,8,10-12,14H2,1,3H3,(H,23,26)(H,24,27)
InChIKeyPSGWJIBHZBXVER-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.70
Rot. Bonds7

About 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide

1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (PubChem CID 46067622) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
PubChem CID46067622
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
SMILESC=CCNC(=O)C1CCC(c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1
InChIInChI=1S/C21H30FN3O2/c1-4-6-12-24-21(27)25-14-17(20(26)23-11-5-2)8-10-19(25)16-7-9-18(22)15(3)13-16/h5,7,9,13,17,19H,2,4,6,8,10-12,14H2,1,3H3,(H,23,26)(H,24,27)
InChIKeyPSGWJIBHZBXVER-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 93328583
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46071987
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-ethyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 100900934
1-N-ethyl-6-(4-fluoro-3-methylphenyl)-3-N-(4-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 42866482
(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,6S)-1-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylphenyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 92996779
(3R,6R)-1-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-6-(4-fluoro-3-methylphenyl)piperidine-3-carboxamide
CID 93001653
(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 93328595

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide (CID 46067622) is 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is C=CCNC(=O)C1CCC(c2ccc(F)c(C)c2)N(C(=O)NCCCC)C1.
What is the InChIKey of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
The InChIKey is PSGWJIBHZBXVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-4-6-12-24-21(27)25-14-17(20(26)23-11-5-2)8-10-19(25)16-7-9-18(22)15(3)13-16/h5,7,9,13,17,19H,2,4,6,8,10-12,14H2,1,3H3,(H,23,26)(H,24,27).
What are the key properties of 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide?
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide has a molecular weight of 375.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 46067622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).