N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide

C29H39F3N4O — CID 163803083

About N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide

N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide (PubChem CID 163803083) has the molecular formula C29H39F3N4O and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide
• PubChem CID: 163803083
• Molecular Formula: C29H39F3N4O
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.31
• IUPAC Name: N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide
• SMILES: C=C(C)/C=C\C=c1\c(N2CC(C3CC3)CC(N(C)C(=O)CN3CCNCC3)C2)ccc(C(F)(F)F)c1=C
• InChI: InChI=1S/C29H39F3N4O/c1-20(2)6-5-7-25-21(3)26(29(30,31)32)10-11-27(25)36-17-23(22-8-9-22)16-24(18-36)34(4)28(37)19-35-14-12-33-13-15-35/h5-7,10-11,22-24,33H,1,3,8-9,12-19H2,2,4H3/b6-5-,25-7+
• InChIKey: NGRDYBPXFOHYQK-RIFOORFNSA-N
• XLogP: 3.00
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide?

The IUPAC name of N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide (CID 163803083) is N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide.

What is the SMILES notation for N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide?

The canonical SMILES for N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide is C=C(C)/C=C\C=c1\c(N2CC(C3CC3)CC(N(C)C(=O)CN3CCNCC3)C2)ccc(C(F)(F)F)c1=C.

What is the InChIKey of N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide?

The InChIKey is NGRDYBPXFOHYQK-RIFOORFNSA-N. The full InChI is InChI=1S/C29H39F3N4O/c1-20(2)6-5-7-25-21(3)26(29(30,31)32)10-11-27(25)36-17-23(22-8-9-22)16-24(18-36)34(4)28(37)19-35-14-12-33-13-15-35/h5-7,10-11,22-24,33H,1,3,8-9,12-19H2,2,4H3/b6-5-,25-7+.

What are the key properties of N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide?

N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide has a molecular weight of 516.65 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclopropyl-1-[(6E)-5-methylidene-6-[(2Z)-4-methylpenta-2,4-dienylidene]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-3-yl]-N-methyl-2-piperazin-1-ylacetamide is sourced from PubChem (CID 163803083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).