5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine

C29H28F4N4 — CID 134216985

About 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine

5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine (PubChem CID 134216985) has the molecular formula C29H28F4N4 and a molecular weight of 508.56 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine
• PubChem CID: 134216985
• Molecular Formula: C29H28F4N4
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.23
• IUPAC Name: 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine
• SMILES: C=C(c1cc(C)ccn1)C1(Cc2cccc(C(F)(F)F)n2)CC=C(Nc2ccc(F)cc2)C=C1CCN
• InChI: InChI=1S/C29H28F4N4/c1-19-12-15-35-26(16-19)20(2)28(18-25-4-3-5-27(37-25)29(31,32)33)13-10-24(17-21(28)11-14-34)36-23-8-6-22(30)7-9-23/h3-10,12,15-17,36H,2,11,13-14,18,34H2,1H3
• InChIKey: ZNWQTGFHKLDJNJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine?

The IUPAC name of 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine (CID 134216985) is 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine.

What is the SMILES notation for 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine?

The canonical SMILES for 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine is C=C(c1cc(C)ccn1)C1(Cc2cccc(C(F)(F)F)n2)CC=C(Nc2ccc(F)cc2)C=C1CCN.

What is the InChIKey of 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine?

The InChIKey is ZNWQTGFHKLDJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4/c1-19-12-15-35-26(16-19)20(2)28(18-25-4-3-5-27(37-25)29(31,32)33)13-10-24(17-21(28)11-14-34)36-23-8-6-22(30)7-9-23/h3-10,12,15-17,36H,2,11,13-14,18,34H2,1H3.

What are the key properties of 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine?

5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 508.56 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-N-(4-fluorophenyl)-4-[1-(4-methyl-2-pyridinyl)ethenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 134216985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).