(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C32H29F3N6O4 — CID 169441091

IUPAC(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(/C=C/C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28N6O2.C2HF3O2/c37-27(35-25-11-7-23(8-12-25)29-31-17-18-32-29)15-5-21-1-2-22(4-3-21)6-16-28(38)36-26-13-9-24(10-14-26)30-33-19-20-34-30;3-2(4,5)1(6)7/h1-16H,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38);(H,6,7)/b15-5+,16-6+;
InChIKeyNPDLLFCPUGVALG-DURSIFSFSA-N
MW618.62 g/mol
LogP4.32
Rot. Bonds8

About (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 169441091) has the molecular formula C32H29F3N6O4 and a molecular weight of 618.62 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID169441091
Molecular FormulaC32H29F3N6O4
Molecular Weight618.62 g/mol
Exact Mass618.22
IUPAC Name(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESO=C(/C=C/c1ccc(/C=C/C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H28N6O2.C2HF3O2/c37-27(35-25-11-7-23(8-12-25)29-31-17-18-32-29)15-5-21-1-2-22(4-3-21)6-16-28(38)36-26-13-9-24(10-14-26)30-33-19-20-34-30;3-2(4,5)1(6)7/h1-16H,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38);(H,6,7)/b15-5+,16-6+;
InChIKeyNPDLLFCPUGVALG-DURSIFSFSA-N
XLogP4.32
TPSA144.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.62
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(E)-N-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-phenylprop-2-enamide
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N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]but-2-enediamide;dihydrochloride
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1-N,2-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,2-dicarboxamide
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CID 708108
1-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876826
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
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3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,1-diethylurea
CID 82245950
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
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(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide
CID 99690618

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 169441091) is (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is O=C(/C=C/c1ccc(/C=C/C(=O)Nc2ccc(C3=NCCN3)cc2)cc1)Nc1ccc(C2=NCCN2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is NPDLLFCPUGVALG-DURSIFSFSA-N. The full InChI is InChI=1S/C30H28N6O2.C2HF3O2/c37-27(35-25-11-7-23(8-12-25)29-31-17-18-32-29)15-5-21-1-2-22(4-3-21)6-16-28(38)36-26-13-9-24(10-14-26)30-33-19-20-34-30;3-2(4,5)1(6)7/h1-16H,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38);(H,6,7)/b15-5+,16-6+;.
What are the key properties of (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.62 g/mol, XLogP of 4.32, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-[4-(4,5-dihydro-1H-imidazol-2-yl)anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169441091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).