N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

C24H21F6N3O — CID 89121433

IUPACN-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILES[H]/N=C(/C(=O)N(CCc1ccc(C(F)(F)F)cc1)C(/C=C\C(=C)C(F)(F)F)=C/N)c1ccccc1
InChIInChI=1S/C24H21F6N3O/c1-16(23(25,26)27)7-12-20(15-31)33(22(34)21(32)18-5-3-2-4-6-18)14-13-17-8-10-19(11-9-17)24(28,29)30/h2-12,15,32H,1,13-14,31H2/b12-7-,20-15+,32-21+
InChIKeyJRVISACKGWWUBS-OKPFPJKTSA-N
MW481.44 g/mol
LogP5.62
Rot. Bonds8

About N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 89121433) has the molecular formula C24H21F6N3O and a molecular weight of 481.44 g/mol. Its IUPAC name is N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID89121433
Molecular FormulaC24H21F6N3O
Molecular Weight481.44 g/mol
Exact Mass481.16
IUPAC NameN-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
SMILES[H]/N=C(/C(=O)N(CCc1ccc(C(F)(F)F)cc1)C(/C=C\C(=C)C(F)(F)F)=C/N)c1ccccc1
InChIInChI=1S/C24H21F6N3O/c1-16(23(25,26)27)7-12-20(15-31)33(22(34)21(32)18-5-3-2-4-6-18)14-13-17-8-10-19(11-9-17)24(28,29)30/h2-12,15,32H,1,13-14,31H2/b12-7-,20-15+,32-21+
InChIKeyJRVISACKGWWUBS-OKPFPJKTSA-N
XLogP5.62
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.44
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dimethyl-6-oxo-3-pyridinyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 71982437
3-(2,4-Difluorophenyl)-6-trifluoromethyl-2-oxo-1,2-dihydropyrazine
CID 19365505
3-(4-Fluorophenyl)-6-trifluoromethyl-2-oxo-1,2-dihydropyrazine
CID 19365509
3-(2,4-Difluorophenyl)-1-methyl-6-trifluoromethyl-2-oxo-1,2-dihydropyrazine
CID 19365512
3-(4-Fluorophenyl)-1-methyl-6-trifluoromethyl-2-oxo-1,2-dihydropyrazine
CID 19365516
3-(2,4-difluorophenyl)-5-(trifluoromethyl)-1H-pyrazin-2-one
CID 19365523
1-Ethyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-one
CID 44477235
5-methyl-3-[3-[2-(trifluoromethyl)phenyl]phenyl]-1H-pyrazin-2-one
CID 59842424
N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-oxo-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 89121402
2-amino-N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 89121414
4-(2,4-difluorophenyl)-2-[(Z)-3-imino-2-[4-(trifluoromethyl)phenyl]but-1-enyl]-2,5-dihydro-1H-pyrimidin-6-one
CID 123264027
2-[2-(2,4-difluorophenyl)-5-iminohept-1-enyl]-4-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrimidin-6-one
CID 123830346

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 89121433) is N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is [H]/N=C(/C(=O)N(CCc1ccc(C(F)(F)F)cc1)C(/C=C\C(=C)C(F)(F)F)=C/N)c1ccccc1.
What is the InChIKey of N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is JRVISACKGWWUBS-OKPFPJKTSA-N. The full InChI is InChI=1S/C24H21F6N3O/c1-16(23(25,26)27)7-12-20(15-31)33(22(34)21(32)18-5-3-2-4-6-18)14-13-17-8-10-19(11-9-17)24(28,29)30/h2-12,15,32H,1,13-14,31H2/b12-7-,20-15+,32-21+.
What are the key properties of N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?
N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 481.44 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3Z)-1-amino-5-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-2-imino-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 89121433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).