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

C33H33F6N3O4 — CID 11422370

IUPAC(2Z)-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-IMRQLAEWSA-N
MW649.63 g/mol
LogP7.22
Rot. Bonds10

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

(2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 11422370) has the molecular formula C33H33F6N3O4 and a molecular weight of 649.63 g/mol. Its IUPAC name is (2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name(2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID11422370
Molecular FormulaC33H33F6N3O4
Molecular Weight649.63 g/mol
Exact Mass649.24
IUPAC Name(2Z)-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-IMRQLAEWSA-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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Related Compounds

(6S)-N-(4-Methoxyphenyl)-4-(4-methylphenyl)-2-oxo-6-[4-[3-(trifluoromethyl)propoxy]phenyl]-6-trifluoromethyl-1,2,5,6-tetrahydropyridine-3-carboxamide
CID 71582673
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
2-methyl-N-[3-(1-{3-[3-(trifluoromethyl)phenoxy]benzyl}-4-piperidinyl)phenyl]-propanamide
CID 16756638
7-((3R,4R)-4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-piperidin-3-yloxymethyl)-1H-quinolin-2-one
CID 44279174
Biphenyl-4-carboxylic acid [3-acetyl-4-(2-diethylamino-ethoxy)-phenyl]-amide
CID 44416479
Biphenyl-4-carboxylic acid [4-(2-diethylamino-ethoxy)-3-ethyl-phenyl]-amide
CID 44416503
(2S)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 71581778
N-(4-methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 73348048
4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-N-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 78120767
Dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide
CID 10462202
(R)-1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(2-trifluoromethyl-benzyloxymethyl)-piperazin-2-one
CID 44402913
N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methylphenyl]-4-phenylbenzamide
CID 44416561

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of (2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide (CID 11422370) is (2Z)-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 (2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for (2Z)-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 (2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is AHLONJHUUCNWRE-IMRQLAEWSA-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 (2Z)-N-[4-(2-morpholin-4-ylethoxy)-3-(trifluoromethyl)phenyl]-2-[(4-propan-2-ylphenyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide?
(2Z)-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 (2Z)-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 11422370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).