[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate

C22H19F3N4O4 — CID 155073909

IUPAC[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate
SMILESCOc1ncc(/C=C/C(=O)Nc2cn(Cc3cccc(C(F)(F)F)c3)cn2)cc1OC(C)=O
InChIInChI=1S/C22H19F3N4O4/c1-14(30)33-18-9-15(10-26-21(18)32-2)6-7-20(31)28-19-12-29(13-27-19)11-16-4-3-5-17(8-16)22(23,24)25/h3-10,12-13H,11H2,1-2H3,(H,28,31)/b7-6+
InChIKeyFWIINVLEQGCXOQ-VOTSOKGWSA-N
MW460.41 g/mol
LogP3.93
Rot. Bonds7

About [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate

[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate (PubChem CID 155073909) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate
PubChem CID155073909
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate
SMILESCOc1ncc(/C=C/C(=O)Nc2cn(Cc3cccc(C(F)(F)F)c3)cn2)cc1OC(C)=O
InChIInChI=1S/C22H19F3N4O4/c1-14(30)33-18-9-15(10-26-21(18)32-2)6-7-20(31)28-19-12-29(13-27-19)11-16-4-3-5-17(8-16)22(23,24)25/h3-10,12-13H,11H2,1-2H3,(H,28,31)/b7-6+
InChIKeyFWIINVLEQGCXOQ-VOTSOKGWSA-N
XLogP3.93
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
CID 159880450
6-chloro-5-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233123
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
CID 160726114
2-(hydroxymethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,3-thiazole-5-carboxamide
CID 129205666
5-bromo-6-ethenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233338
[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 67338168
(E)-3-(1-ethylpyrazol-4-yl)-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]prop-2-enamide
CID 19392875
N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518215
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55643488
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate?
The IUPAC name of [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate (CID 155073909) is [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate.
What is the SMILES notation for [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate?
The canonical SMILES for [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate is COc1ncc(/C=C/C(=O)Nc2cn(Cc3cccc(C(F)(F)F)c3)cn2)cc1OC(C)=O.
What is the InChIKey of [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate?
The InChIKey is FWIINVLEQGCXOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-14(30)33-18-9-15(10-26-21(18)32-2)6-7-20(31)28-19-12-29(13-27-19)11-16-4-3-5-17(8-16)22(23,24)25/h3-10,12-13H,11H2,1-2H3,(H,28,31)/b7-6+.
What are the key properties of [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate?
[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate has a molecular weight of 460.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate is sourced from PubChem (CID 155073909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).