(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one

C27H26F3NO — CID 166174337

IUPAC(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H26F3NO/c1-2-3-14-24(32)25(21-12-8-5-9-13-21)26(31-19-20-10-6-4-7-11-20)22-15-17-23(18-16-22)27(28,29)30/h4-13,15-18,31H,2-3,14,19H2,1H3/b26-25+
InChIKeyDANVAZNJRGRMCQ-OCEACIFDSA-N
MW437.51 g/mol
LogP7.12
Rot. Bonds9

About (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one

(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one (PubChem CID 166174337) has the molecular formula C27H26F3NO and a molecular weight of 437.51 g/mol. Its IUPAC name is (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one
PubChem CID166174337
Molecular FormulaC27H26F3NO
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one
SMILESCCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H26F3NO/c1-2-3-14-24(32)25(21-12-8-5-9-13-21)26(31-19-20-10-6-4-7-11-20)22-15-17-23(18-16-22)27(28,29)30/h4-13,15-18,31H,2-3,14,19H2,1H3/b26-25+
InChIKeyDANVAZNJRGRMCQ-OCEACIFDSA-N
XLogP7.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(benzylamino)-1-naphthalen-2-yl-2-phenylhept-1-en-3-one
CID 166174313
(E)-1-(benzylamino)-2-(2-bromophenyl)-1-(4-methylphenyl)hept-1-en-3-one
CID 166174375
(6E)-6-[(benzylamino)-(4-methylphenyl)methylidene]decan-5-one
CID 166174293
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
2-oxo-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154260012
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
N-benzylundecanamide
CID 5078198
2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one?
The IUPAC name of (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one (CID 166174337) is (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one.
What is the SMILES notation for (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one?
The canonical SMILES for (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one is CCCCC(=O)/C(=C(/NCc1ccccc1)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one?
The InChIKey is DANVAZNJRGRMCQ-OCEACIFDSA-N. The full InChI is InChI=1S/C27H26F3NO/c1-2-3-14-24(32)25(21-12-8-5-9-13-21)26(31-19-20-10-6-4-7-11-20)22-15-17-23(18-16-22)27(28,29)30/h4-13,15-18,31H,2-3,14,19H2,1H3/b26-25+.
What are the key properties of (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one?
(E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one has a molecular weight of 437.51 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzylamino)-2-phenyl-1-[4-(trifluoromethyl)phenyl]hept-1-en-3-one is sourced from PubChem (CID 166174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).