(3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C31H40F4N2O2 — CID 144747496

About (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747496) has the molecular formula C31H40F4N2O2 and a molecular weight of 548.67 g/mol. Its IUPAC name is (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747496
• Molecular Formula: C31H40F4N2O2
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.30
• IUPAC Name: (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide
• SMILES: C=C(CCCC(CCC)CN(C)/C=c1/c(C)c(C(=O)NCCOC)ccc1=C)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C31H40F4N2O2/c1-7-9-24(11-8-10-21(2)26-15-13-25(18-29(26)32)31(33,34)35)19-37(5)20-28-22(3)12-14-27(23(28)4)30(38)36-16-17-39-6/h12-15,18,20,24H,2-3,7-11,16-17,19H2,1,4-6H3,(H,36,38)/b28-20+
• InChIKey: WLDLHOXRBIGZLN-VFCFBJKWSA-N
• XLogP: 5.91
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747496) is (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=C(CCCC(CCC)CN(C)/C=c1/c(C)c(C(=O)NCCOC)ccc1=C)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

The InChIKey is WLDLHOXRBIGZLN-VFCFBJKWSA-N. The full InChI is InChI=1S/C31H40F4N2O2/c1-7-9-24(11-8-10-21(2)26-15-13-25(18-29(26)32)31(33,34)35)19-37(5)20-28-22(3)12-14-27(23(28)4)30(38)36-16-17-39-6/h12-15,18,20,24H,2-3,7-11,16-17,19H2,1,4-6H3,(H,36,38)/b28-20+.

What are the key properties of (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide?

(3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 5.91, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[[6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-propylhept-6-enyl]-methylamino]methylidene]-N-(2-methoxyethyl)-2-methyl-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).