3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde

C19H15ClF3N3O3 — CID 129112600

IUPAC3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde
SMILESCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C=O
InChIInChI=1S/C19H15ClF3N3O3/c1-24-17-16(11-27)26(10-12-5-7-13(20)8-6-12)18(25-17)28-14-3-2-4-15(9-14)29-19(21,22)23/h2-9,11,24H,10H2,1H3
InChIKeyFEEWMNDRJRZHQI-UHFFFAOYSA-N
MW425.79 g/mol
LogP5.13
Rot. Bonds7

About 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde

3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde (PubChem CID 129112600) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde
PubChem CID129112600
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde
SMILESCNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C=O
InChIInChI=1S/C19H15ClF3N3O3/c1-24-17-16(11-27)26(10-12-5-7-13(20)8-6-12)18(25-17)28-14-3-2-4-15(9-14)29-19(21,22)23/h2-9,11,24H,10H2,1H3
InChIKeyFEEWMNDRJRZHQI-UHFFFAOYSA-N
XLogP5.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 130445796
3-[(4-chlorophenyl)methyl]-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129111945
3-[(4-chlorophenyl)methyl]-5-(ethylamino)-N-(3-hydroxypropyl)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129111876
3-[(4-chlorophenyl)methyl]-N-formyl-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-[3-(trifluoromethyl)phenoxy]imidazole-4-carboxamide
CID 148878189
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
3-[(5-chloro-2-pyridinyl)methyl]-N-[2-(1-hydroxycyclopropyl)ethyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carboxamide
CID 129112975
3-[(4-chlorophenyl)methyl]-N-(3-hydroxypropyl)-5-(methylamino)-2-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 130445353
7-[(4-chlorophenyl)methyl]-1-(2-hydroxy-2-methylpentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402827
7-[(4-chlorophenyl)methyl]-1-(3-hydroxy-6-methylheptyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 135269369
7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclopentyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402796
[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl] 4,4-dimethylpentanoate
CID 175007758
1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
CID 139478667

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde (CID 129112600) is 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde is CNc1nc(Oc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1C=O.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde?
The InChIKey is FEEWMNDRJRZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c1-24-17-16(11-27)26(10-12-5-7-13(20)8-6-12)18(25-17)28-14-3-2-4-15(9-14)29-19(21,22)23/h2-9,11,24H,10H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde?
3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde has a molecular weight of 425.79 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(methylamino)-2-[3-(trifluoromethoxy)phenoxy]imidazole-4-carbaldehyde is sourced from PubChem (CID 129112600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).