2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide

C21H21F4N3O — CID 171837297

IUPAC2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide
SMILES[H]/N=C/C(=C\N)c1cc(C(F)(F)F)cc(C)c1CC(=O)N(CC)c1ccc(F)cc1
InChIInChI=1S/C21H21F4N3O/c1-3-28(17-6-4-16(22)5-7-17)20(29)10-18-13(2)8-15(21(23,24)25)9-19(18)14(11-26)12-27/h4-9,11-12,26H,3,10,27H2,1-2H3/b14-12+,26-11+
InChIKeyHLBHEBYRFXWBJZ-LKKAIGGLSA-N
MW407.41 g/mol
LogP4.70
Rot. Bonds6

About 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide

2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide (PubChem CID 171837297) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide
PubChem CID171837297
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide
SMILES[H]/N=C/C(=C\N)c1cc(C(F)(F)F)cc(C)c1CC(=O)N(CC)c1ccc(F)cc1
InChIInChI=1S/C21H21F4N3O/c1-3-28(17-6-4-16(22)5-7-17)20(29)10-18-13(2)8-15(21(23,24)25)9-19(18)14(11-26)12-27/h4-9,11-12,26H,3,10,27H2,1-2H3/b14-12+,26-11+
InChIKeyHLBHEBYRFXWBJZ-LKKAIGGLSA-N
XLogP4.70
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidobut-2-ynyl)-2-[2,4-bis(trifluoromethyl)phenyl]-N-phenylacetamide
CID 168270559
2-[2,4-bis(trifluoromethyl)phenyl]-N-[3-(6-oxo-1H-pyridin-2-yl)prop-2-ynyl]-N-phenylacetamide
CID 168286396
2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-prop-2-ynylacetamide
CID 168272695
N-(6-oxo-1-phenyl-3-pyridinyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 168283862
2-[4-cyclopropyl-2-(trifluoromethyl)phenyl]-N-methyl-N-phenylacetamide
CID 168272696
2-[2,4-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-(trideuteriomethyl)acetamide
CID 168272906
2-[2,4-bis(trifluoromethyl)phenyl]-N-(4-fluorophenyl)-N-methylacetamide
CID 168279187
2-[2,4-bis(trifluoromethyl)phenyl]-N-methyl-N-phenylacetamide
CID 168293971
2-[2,4-bis(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-phenylacetamide
CID 168296757
[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid
CID 140861748
N-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)-2,4,6-trimethylbenzamide
CID 42267300
N-(4-fluorophenyl)-4-[2-[4-(2-methylpropyl)phenyl]propanoylamino]butanamide
CID 127037571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide (CID 171837297) is 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide is [H]/N=C/C(=C\N)c1cc(C(F)(F)F)cc(C)c1CC(=O)N(CC)c1ccc(F)cc1.
What is the InChIKey of 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide?
The InChIKey is HLBHEBYRFXWBJZ-LKKAIGGLSA-N. The full InChI is InChI=1S/C21H21F4N3O/c1-3-28(17-6-4-16(22)5-7-17)20(29)10-18-13(2)8-15(21(23,24)25)9-19(18)14(11-26)12-27/h4-9,11-12,26H,3,10,27H2,1-2H3/b14-12+,26-11+.
What are the key properties of 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide?
2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide has a molecular weight of 407.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-6-methyl-4-(trifluoromethyl)phenyl]-N-ethyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 171837297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).