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

C33H33F6N3O4 — CID 72955458

IUPACN-[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)
InChIKeyAHLONJHUUCNWRE-UHFFFAOYSA-N
MW649.63 g/mol
LogP7.22
Rot. Bonds10

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

N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 72955458) has the molecular formula C33H33F6N3O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID72955458
Molecular FormulaC33H33F6N3O4
Molecular Weight649.63 g/mol
Exact Mass649.24
IUPAC NameN-[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)
InChIKeyAHLONJHUUCNWRE-UHFFFAOYSA-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 N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (CID 72955458) is 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 N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 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 N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is AHLONJHUUCNWRE-UHFFFAOYSA-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).
What are the key properties of N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
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 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 72955458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).