3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C25H19F3N4O4 — CID 91257705

IUPAC3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(Oc2ccnc(-c3ncc(C(O)O)[nH]3)c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)16-4-2-5-17(12-16)31-22(33)8-7-15-3-1-6-18(11-15)36-19-9-10-29-20(13-19)23-30-14-21(32-23)24(34)35/h1-14,24,34-35H,(H,30,32)(H,31,33)
InChIKeyQLHFGEYSQMLXPP-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.92
Rot. Bonds7

About 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 91257705) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID91257705
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Name3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(Oc2ccnc(-c3ncc(C(O)O)[nH]3)c2)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H19F3N4O4/c26-25(27,28)16-4-2-5-17(12-16)31-22(33)8-7-15-3-1-6-18(11-15)36-19-9-10-29-20(13-19)23-30-14-21(32-23)24(34)35/h1-14,24,34-35H,(H,30,32)(H,31,33)
InChIKeyQLHFGEYSQMLXPP-UHFFFAOYSA-N
XLogP4.92
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide 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

5-[4-[3-[(E)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
CID 58674300
3-[3-[[2-(5-tert-butyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 68682885
N-[3-amino-5-(trifluoromethyl)phenyl]-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 68682781
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-iodophenyl)prop-2-enamide
CID 11584315
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
(E)-3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 58674534
3-[3-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]-N-[3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 68686739
(E)-N-(3-ethylphenyl)-3-[3-[[2-(2H-tetrazol-5-yl)-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 58674607
4-[3-[(E)-3-[3-(2-aminoethyl)-5-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 11720013
3-[(E)-3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125539
(E)-3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6005295
(E)-3-(3-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684281

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 91257705) is 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(Oc2ccnc(-c3ncc(C(O)O)[nH]3)c2)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is QLHFGEYSQMLXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c26-25(27,28)16-4-2-5-17(12-16)31-22(33)8-7-15-3-1-6-18(11-15)36-19-9-10-29-20(13-19)23-30-14-21(32-23)24(34)35/h1-14,24,34-35H,(H,30,32)(H,31,33).
What are the key properties of 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 496.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[5-(dihydroxymethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 91257705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).