ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide

C36H45F3N4O — CID 142173124

About ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide

ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide (PubChem CID 142173124) has the molecular formula C36H45F3N4O and a molecular weight of 606.78 g/mol. Its IUPAC name is ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide.

Molecular Properties

• Compound Name: ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide
• PubChem CID: 142173124
• Molecular Formula: C36H45F3N4O
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.35
• IUPAC Name: ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide
• SMILES: CC#C/C=C\C=C(/C)NC(C)=O.CCc1ccccc1.Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C)CC1
• InChI: InChI=1S/C18H22F3N3.C10H13NO.C8H10/c1-12-7-9-24(10-8-12)11-16-13(2)22-17(23-16)14-3-5-15(6-4-14)18(19,20)21;1-4-5-6-7-8-9(2)11-10(3)12;1-2-8-6-4-3-5-7-8/h3-6,12H,7-11H2,1-2H3,(H,22,23);6-8H,1-3H3,(H,11,12);3-7H,2H2,1H3/b;7-6-,9-8+
• InChIKey: HJGOIEQLVSZFDS-SIVGEBMOSA-N
• XLogP: 8.49
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide?

The IUPAC name of ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide (CID 142173124) is ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide.

What is the SMILES notation for ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide?

The canonical SMILES for ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide is CC#C/C=C\C=C(/C)NC(C)=O.CCc1ccccc1.Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C)CC1.

What is the InChIKey of ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide?

The InChIKey is HJGOIEQLVSZFDS-SIVGEBMOSA-N. The full InChI is InChI=1S/C18H22F3N3.C10H13NO.C8H10/c1-12-7-9-24(10-8-12)11-16-13(2)22-17(23-16)14-3-5-15(6-4-14)18(19,20)21;1-4-5-6-7-8-9(2)11-10(3)12;1-2-8-6-4-3-5-7-8/h3-6,12H,7-11H2,1-2H3,(H,22,23);6-8H,1-3H3,(H,11,12);3-7H,2H2,1H3/b;7-6-,9-8+;.

What are the key properties of ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide?

ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide has a molecular weight of 606.78 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethylbenzene;4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;N-[(2E,4Z)-octa-2,4-dien-6-yn-2-yl]acetamide is sourced from PubChem (CID 142173124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).