(3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C29H36F4N2O3 — CID 144747384

About (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747384) has the molecular formula C29H36F4N2O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747384
• Molecular Formula: C29H36F4N2O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1ccc(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C29H36F4N2O3/c1-6-20(9-13-27(36)21-10-12-25(26(30)16-21)29(31,32)33)17-35(4)18-24-19(3)8-11-23(22(24)7-2)28(37)34-14-15-38-5/h8,10-12,16,18,20H,3,6-7,9,13-15,17H2,1-2,4-5H3,(H,34,37)/b24-18+
• InChIKey: CFJOWMKDAIZBBZ-HKOYGPOVSA-N
• XLogP: 4.55
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747384) is (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)c1ccc(C(F)(F)F)c(F)c1.

What is the InChIKey of (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The InChIKey is CFJOWMKDAIZBBZ-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H36F4N2O3/c1-6-20(9-13-27(36)21-10-12-25(26(30)16-21)29(31,32)33)17-35(4)18-24-19(3)8-11-23(22(24)7-2)28(37)34-14-15-38-5/h8,10-12,16,18,20H,3,6-7,9,13-15,17H2,1-2,4-5H3,(H,34,37)/b24-18+.

What are the key properties of (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

(3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 4.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-2-ethyl-3-[[[2-ethyl-5-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).