(3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone

C35H51FN4O2 — CID 143189833

IUPAC(3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone
SMILESC=C/C(F)=C\C(C)(C)C(=O)N(C)C.CC1CCC(N)CC1.CC1CCN(C(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H20N2O.C10H16FNO.C7H15N/c1-14-10-12-20(13-11-14)18(21)17-9-5-8-16(19-17)15-6-3-2-4-7-15;1-6-8(11)7-10(2,3)9(13)12(4)5;1-6-2-4-7(8)5-3-6/h2-9,14H,10-13H2,1H3;6-7H,1H2,2-5H3;6-7H,2-5,8H2,1H3/b;8-7+;
InChIKeyFGXBGOWIHIOBKH-BVUSFOFSSA-N
MW578.82 g/mol
LogP7.28
Rot. Bonds5

About (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone

(3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone (PubChem CID 143189833) has the molecular formula C35H51FN4O2 and a molecular weight of 578.82 g/mol. Its IUPAC name is (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone
PubChem CID143189833
Molecular FormulaC35H51FN4O2
Molecular Weight578.82 g/mol
Exact Mass578.40
IUPAC Name(3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone
SMILESC=C/C(F)=C\C(C)(C)C(=O)N(C)C.CC1CCC(N)CC1.CC1CCN(C(=O)c2cccc(-c3ccccc3)n2)CC1
InChIInChI=1S/C18H20N2O.C10H16FNO.C7H15N/c1-14-10-12-20(13-11-14)18(21)17-9-5-8-16(19-17)15-6-3-2-4-7-15;1-6-8(11)7-10(2,3)9(13)12(4)5;1-6-2-4-7(8)5-3-6/h2-9,14H,10-13H2,1H3;6-7H,1H2,2-5H3;6-7H,2-5,8H2,1H3/b;8-7+;
InChIKeyFGXBGOWIHIOBKH-BVUSFOFSSA-N
XLogP7.28
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone with MolForge

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Related Compounds

[6-(4-tert-butylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211121
[6-(3-ethenylphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 143311427
[6-(4-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211403
[6-(3-methoxyphenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211283
(4-methylpiperidin-1-yl)-[6-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methanone
CID 58211071
(6-amino-2-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 62239764
[6-(2,4-difluorophenyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 58211385
(4-methylpiperidin-1-yl)-[6-(propylamino)-2-pyridinyl]methanone
CID 62240105
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151
N-[2-(dimethylamino)ethyl]-6-(4-methylpiperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095413
(6-amino-2-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62240676
[6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109095477

Frequently Asked Questions

What is the IUPAC name of (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone?
The IUPAC name of (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone (CID 143189833) is (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone.
What is the SMILES notation for (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone?
The canonical SMILES for (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone is C=C/C(F)=C\C(C)(C)C(=O)N(C)C.CC1CCC(N)CC1.CC1CCN(C(=O)c2cccc(-c3ccccc3)n2)CC1.
What is the InChIKey of (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone?
The InChIKey is FGXBGOWIHIOBKH-BVUSFOFSSA-N. The full InChI is InChI=1S/C18H20N2O.C10H16FNO.C7H15N/c1-14-10-12-20(13-11-14)18(21)17-9-5-8-16(19-17)15-6-3-2-4-7-15;1-6-8(11)7-10(2,3)9(13)12(4)5;1-6-2-4-7(8)5-3-6/h2-9,14H,10-13H2,1H3;6-7H,1H2,2-5H3;6-7H,2-5,8H2,1H3/b;8-7+;.
What are the key properties of (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone?
(3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone has a molecular weight of 578.82 g/mol, XLogP of 7.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-fluoro-N,N,2,2-tetramethylhexa-3,5-dienamide;4-methylcyclohexan-1-amine;(4-methylpiperidin-1-yl)-(6-phenyl-2-pyridinyl)methanone is sourced from PubChem (CID 143189833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).