5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine

C27H35FN2 — CID 166764436

IUPAC5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine
SMILESC=C(Cc1c(C)cc(C(=C)N2CCCC(F)C2)cc1C)/C(C)=C/C1=CCCN=C1C
InChIInChI=1S/C27H35FN2/c1-18(13-24-9-7-11-29-22(24)5)19(2)16-27-20(3)14-25(15-21(27)4)23(6)30-12-8-10-26(28)17-30/h9,13-15,26H,2,6-8,10-12,16-17H2,1,3-5H3/b18-13+
InChIKeyBIOMSSZHAXRZIO-QGOAFFKASA-N
MW406.59 g/mol
LogP6.54
Rot. Bonds6

About 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine

5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine (PubChem CID 166764436) has the molecular formula C27H35FN2 and a molecular weight of 406.59 g/mol. Its IUPAC name is 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine.

Molecular Properties

Compound Name5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine
PubChem CID166764436
Molecular FormulaC27H35FN2
Molecular Weight406.59 g/mol
Exact Mass406.28
IUPAC Name5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine
SMILESC=C(Cc1c(C)cc(C(=C)N2CCCC(F)C2)cc1C)/C(C)=C/C1=CCCN=C1C
InChIInChI=1S/C27H35FN2/c1-18(13-24-9-7-11-29-22(24)5)19(2)16-27-20(3)14-25(15-21(27)4)23(6)30-12-8-10-26(28)17-30/h9,13-15,26H,2,6-8,10-12,16-17H2,1,3-5H3/b18-13+
InChIKeyBIOMSSZHAXRZIO-QGOAFFKASA-N
XLogP6.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine?
The IUPAC name of 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine (CID 166764436) is 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine.
What is the SMILES notation for 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine?
The canonical SMILES for 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine is C=C(Cc1c(C)cc(C(=C)N2CCCC(F)C2)cc1C)/C(C)=C/C1=CCCN=C1C.
What is the InChIKey of 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine?
The InChIKey is BIOMSSZHAXRZIO-QGOAFFKASA-N. The full InChI is InChI=1S/C27H35FN2/c1-18(13-24-9-7-11-29-22(24)5)19(2)16-27-20(3)14-25(15-21(27)4)23(6)30-12-8-10-26(28)17-30/h9,13-15,26H,2,6-8,10-12,16-17H2,1,3-5H3/b18-13+.
What are the key properties of 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine?
5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine has a molecular weight of 406.59 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-3-[[4-[1-(3-fluoropiperidin-1-yl)ethenyl]-2,6-dimethylphenyl]methyl]-2-methylbuta-1,3-dienyl]-6-methyl-2,3-dihydropyridine is sourced from PubChem (CID 166764436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).