(3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide

C26H39F3N2O3 — CID 144747686

About (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747686) has the molecular formula C26H39F3N2O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 144747686
• Molecular Formula: C26H39F3N2O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.29
• IUPAC Name: (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide
• SMILES: C=c1ccc(C(=O)NCCOCC2CC2)c(OCC(F)(F)F)/c1=C/CN(C)CC(CC)CCC
• InChI: InChI=1S/C26H39F3N2O3/c1-5-7-20(6-2)16-31(4)14-12-22-19(3)8-11-23(24(22)34-18-26(27,28)29)25(32)30-13-15-33-17-21-9-10-21/h8,11-12,20-21H,3,5-7,9-10,13-18H2,1-2,4H3,(H,30,32)/b22-12+
• InChIKey: DJIAZBUGIMDDRS-WSDLNYQXSA-N
• XLogP: 3.73
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.73
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)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide (CID 144747686) is (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOCC2CC2)c(OCC(F)(F)F)/c1=C/CN(C)CC(CC)CCC.

What is the InChIKey of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide?

The InChIKey is DJIAZBUGIMDDRS-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H39F3N2O3/c1-5-7-20(6-2)16-31(4)14-12-22-19(3)8-11-23(24(22)34-18-26(27,28)29)25(32)30-13-15-33-17-21-9-10-21/h8,11-12,20-21H,3,5-7,9-10,13-18H2,1-2,4H3,(H,30,32)/b22-12+.

What are the key properties of (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide?

(3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-[2-(cyclopropylmethoxy)ethyl]-3-[2-[2-ethylpentyl(methyl)amino]ethylidene]-4-methylidene-2-(2,2,2-trifluoroethoxy)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).