(2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide

C33H33F6N3O4 — CID 11158046

IUPAC(2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)c1ccc(/C=C(\C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(OCCN3CCOCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H33F6N3O4/c1-21(2)23-8-6-22(7-9-23)18-27(30(43)40-25-5-3-4-24(19-25)32(34,35)36)31(44)41-26-10-11-29(28(20-26)33(37,38)39)46-17-14-42-12-15-45-16-13-42/h3-11,18-21H,12-17H2,1-2H3,(H,40,43)(H,41,44)/b27-18+
InChIKeyAHLONJHUUCNWRE-OVVQPSECSA-N
MW649.63 g/mol
LogP7.22
Rot. Bonds10

About (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide

(2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 11158046) has the molecular formula C33H33F6N3O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name(2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID11158046
Molecular FormulaC33H33F6N3O4
Molecular Weight649.63 g/mol
Exact Mass649.24
IUPAC Name(2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)c1ccc(/C=C(\C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(OCCN3CCOCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C33H33F6N3O4/c1-21(2)23-8-6-22(7-9-23)18-27(30(43)40-25-5-3-4-24(19-25)32(34,35)36)31(44)41-26-10-11-29(28(20-26)33(37,38)39)46-17-14-42-12-15-45-16-13-42/h3-11,18-21H,12-17H2,1-2H3,(H,40,43)(H,41,44)/b27-18+
InChIKeyAHLONJHUUCNWRE-OVVQPSECSA-N
XLogP7.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (CID 11158046) is (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide is CC(C)c1ccc(/C=C(\C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2ccc(OCCN3CCOCC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is AHLONJHUUCNWRE-OVVQPSECSA-N. The full InChI is InChI=1S/C33H33F6N3O4/c1-21(2)23-8-6-22(7-9-23)18-27(30(43)40-25-5-3-4-24(19-25)32(34,35)36)31(44)41-26-10-11-29(28(20-26)33(37,38)39)46-17-14-42-12-15-45-16-13-42/h3-11,18-21H,12-17H2,1-2H3,(H,40,43)(H,41,44)/b27-18+.
What are the key properties of (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
(2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 649.63 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 11158046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).