N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine

C25H34F3N3 — CID 178010751

About N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine

N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine (PubChem CID 178010751) has the molecular formula C25H34F3N3 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine
• PubChem CID: 178010751
• Molecular Formula: C25H34F3N3
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine
• SMILES: C=C(/C=c1/c(NC2CCN(C)CC2)ccc/c1=C(/C)C(=C)C(F)(F)F)NCC1CCC1
• InChI: InChI=1S/C25H34F3N3/c1-17(29-16-20-7-5-8-20)15-23-22(18(2)19(3)25(26,27)28)9-6-10-24(23)30-21-11-13-31(4)14-12-21/h6,9-10,15,20-21,29-30H,1,3,5,7-8,11-14,16H2,2,4H3/b22-18+,23-15+
• InChIKey: FDCSHYLVCICLRB-OQTGXSNTSA-N
• XLogP: 4.17
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine?

The IUPAC name of N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine (CID 178010751) is N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine.

What is the SMILES notation for N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine?

The canonical SMILES for N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine is C=C(/C=c1/c(NC2CCN(C)CC2)ccc/c1=C(/C)C(=C)C(F)(F)F)NCC1CCC1.

What is the InChIKey of N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine?

The InChIKey is FDCSHYLVCICLRB-OQTGXSNTSA-N. The full InChI is InChI=1S/C25H34F3N3/c1-17(29-16-20-7-5-8-20)15-23-22(18(2)19(3)25(26,27)28)9-6-10-24(23)30-21-11-13-31(4)14-12-21/h6,9-10,15,20-21,29-30H,1,3,5,7-8,11-14,16H2,2,4H3/b22-18+,23-15+.

What are the key properties of N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine?

N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine has a molecular weight of 433.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E,6E)-6-[2-(cyclobutylmethylamino)prop-2-enylidene]-5-[3-(trifluoromethyl)but-3-en-2-ylidene]cyclohexa-1,3-dien-1-yl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 178010751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).