(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid

C28H22F3N3O4 — CID 66960829

IUPAC(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=C/C(=O)Nc2cccc3c2Cc2ccccc2-3)ccc1-n1ccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21N3O2.C2HF3O2/c1-31-25-15-18(9-11-24(25)29-14-13-27-17-29)10-12-26(30)28-23-8-4-7-21-20-6-3-2-5-19(20)16-22(21)23;3-2(4,5)1(6)7/h2-15,17H,16H2,1H3,(H,28,30);(H,6,7)/b12-10+;
InChIKeyWDAGWXZBTBBZKR-VHPXAQPISA-N
MW521.50 g/mol
LogP5.74
Rot. Bonds5

About (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 66960829) has the molecular formula C28H22F3N3O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID66960829
Molecular FormulaC28H22F3N3O4
Molecular Weight521.50 g/mol
Exact Mass521.16
IUPAC Name(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(/C=C/C(=O)Nc2cccc3c2Cc2ccccc2-3)ccc1-n1ccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H21N3O2.C2HF3O2/c1-31-25-15-18(9-11-24(25)29-14-13-27-17-29)10-12-26(30)28-23-8-4-7-21-20-6-3-2-5-19(20)16-22(21)23;3-2(4,5)1(6)7/h2-15,17H,16H2,1H3,(H,28,30);(H,6,7)/b12-10+;
InChIKeyWDAGWXZBTBBZKR-VHPXAQPISA-N
XLogP5.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide
CID 59170805
(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 159205677
tert-butyl (2S)-2-[[(E)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 59170792
3-(3-ethoxy-4-methoxyphenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enamide
CID 55983180
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-(2-phenoxyethyl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961666
dipotassium;4-imidazol-1-yl-3-methoxybenzaldehyde;carbonate
CID 159846685
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 55647282
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30884903
(E)-3-(3,4-dimethoxyphenyl)-N-[4-(6-imidazol-1-ylpyridazin-3-yl)oxyphenyl]prop-2-enamide
CID 122306183
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
(E)-N-[2-(2-imidazol-1-ylethoxy)phenyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 166192411

Frequently Asked Questions

What is the IUPAC name of (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid (CID 66960829) is (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid is COc1cc(/C=C/C(=O)Nc2cccc3c2Cc2ccccc2-3)ccc1-n1ccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is WDAGWXZBTBBZKR-VHPXAQPISA-N. The full InChI is InChI=1S/C26H21N3O2.C2HF3O2/c1-31-25-15-18(9-11-24(25)29-14-13-27-17-29)10-12-26(30)28-23-8-4-7-21-20-6-3-2-5-19(20)16-22(21)23;3-2(4,5)1(6)7/h2-15,17H,16H2,1H3,(H,28,30);(H,6,7)/b12-10+;.
What are the key properties of (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.50 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(9H-fluoren-1-yl)-3-(4-imidazol-1-yl-3-methoxyphenyl)prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66960829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).