N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine

C28H39FN4 — CID 170262933

IUPACN-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine
SMILESC=C1C=C(c2cc(F)c(/C(C)=C/C=C/NC3CC(C)(C)N(C)C(C)(C)C3)c(CNC)c2)C=N1
InChIInChI=1S/C28H39FN4/c1-19(10-9-11-31-24-15-27(3,4)33(8)28(5,6)16-24)26-23(17-30-7)13-21(14-25(26)29)22-12-20(2)32-18-22/h9-14,18,24,30-31H,2,15-17H2,1,3-8H3/b11-9+,19-10+
InChIKeyMMMKYMAUFSHBBG-CQZKQNGQSA-N
MW450.65 g/mol
LogP5.68
Rot. Bonds7

About N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine

N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine (PubChem CID 170262933) has the molecular formula C28H39FN4 and a molecular weight of 450.65 g/mol. Its IUPAC name is N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine
PubChem CID170262933
Molecular FormulaC28H39FN4
Molecular Weight450.65 g/mol
Exact Mass450.32
IUPAC NameN-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine
SMILESC=C1C=C(c2cc(F)c(/C(C)=C/C=C/NC3CC(C)(C)N(C)C(C)(C)C3)c(CNC)c2)C=N1
InChIInChI=1S/C28H39FN4/c1-19(10-9-11-31-24-15-27(3,4)33(8)28(5,6)16-24)26-23(17-30-7)13-21(14-25(26)29)22-12-20(2)32-18-22/h9-14,18,24,30-31H,2,15-17H2,1,3-8H3/b11-9+,19-10+
InChIKeyMMMKYMAUFSHBBG-CQZKQNGQSA-N
XLogP5.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine?
The IUPAC name of N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine (CID 170262933) is N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine.
What is the SMILES notation for N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine?
The canonical SMILES for N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine is C=C1C=C(c2cc(F)c(/C(C)=C/C=C/NC3CC(C)(C)N(C)C(C)(C)C3)c(CNC)c2)C=N1.
What is the InChIKey of N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine?
The InChIKey is MMMKYMAUFSHBBG-CQZKQNGQSA-N. The full InChI is InChI=1S/C28H39FN4/c1-19(10-9-11-31-24-15-27(3,4)33(8)28(5,6)16-24)26-23(17-30-7)13-21(14-25(26)29)22-12-20(2)32-18-22/h9-14,18,24,30-31H,2,15-17H2,1,3-8H3/b11-9+,19-10+.
What are the key properties of N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine?
N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine has a molecular weight of 450.65 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-[2-fluoro-6-(methylaminomethyl)-4-(5-methylidenepyrrol-3-yl)phenyl]penta-1,3-dienyl]-1,2,2,6,6-pentamethylpiperidin-4-amine is sourced from PubChem (CID 170262933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).