4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine

C26H19F4N3O — CID 170653066

IUPAC4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
SMILESC#Cc1ccc(-c2cn(-c3cccc(F)c3)c(NCc3ccc(C(F)(F)F)c(OC)c3)n2)cc1
InChIInChI=1S/C26H19F4N3O/c1-3-17-7-10-19(11-8-17)23-16-33(21-6-4-5-20(27)14-21)25(32-23)31-15-18-9-12-22(26(28,29)30)24(13-18)34-2/h1,4-14,16H,15H2,2H3,(H,31,32)
InChIKeyFYNKATHJYXXWCE-UHFFFAOYSA-N
MW465.45 g/mol
LogP6.30
Rot. Bonds6

About 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine

4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine (PubChem CID 170653066) has the molecular formula C26H19F4N3O and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
PubChem CID170653066
Molecular FormulaC26H19F4N3O
Molecular Weight465.45 g/mol
Exact Mass465.15
IUPAC Name4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
SMILESC#Cc1ccc(-c2cn(-c3cccc(F)c3)c(NCc3ccc(C(F)(F)F)c(OC)c3)n2)cc1
InChIInChI=1S/C26H19F4N3O/c1-3-17-7-10-19(11-8-17)23-16-33(21-6-4-5-20(27)14-21)25(32-23)31-15-18-9-12-22(26(28,29)30)24(13-18)34-2/h1,4-14,16H,15H2,2H3,(H,31,32)
InChIKeyFYNKATHJYXXWCE-UHFFFAOYSA-N
XLogP6.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1-(3-fluorophenyl)-4-phenylimidazol-2-amine
CID 163368881
1-[3-methoxy-4-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 155970638
1-(3-fluorophenyl)-4-piperidin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 163368812
N-ethyl-1-(3-fluorophenyl)-4-methylimidazol-2-amine
CID 106558438
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1441069
1-(3-fluorophenyl)-5-[(4-methoxyanilino)methyl]pyridin-2-one
CID 56848016
2-N-[(3-fluorophenyl)methyl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80772014
1-(3-fluorophenyl)-2-[(4-methylsulfonylphenyl)methylsulfanyl]-4-phenylimidazole
CID 163368821
N-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 1441056
3-(3-fluorophenyl)-6-iodo-2-[(4-methoxyphenyl)methylamino]quinazolin-4-one
CID 67982070
4-[[[5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-yl]amino]methyl]-2-methoxyphenol
CID 3284600
4-hexyl-2-methoxy-1-(trifluoromethyl)benzene
CID 90733301

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
The IUPAC name of 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine (CID 170653066) is 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine.
What is the SMILES notation for 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
The canonical SMILES for 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine is C#Cc1ccc(-c2cn(-c3cccc(F)c3)c(NCc3ccc(C(F)(F)F)c(OC)c3)n2)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
The InChIKey is FYNKATHJYXXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N3O/c1-3-17-7-10-19(11-8-17)23-16-33(21-6-4-5-20(27)14-21)25(32-23)31-15-18-9-12-22(26(28,29)30)24(13-18)34-2/h1,4-14,16H,15H2,2H3,(H,31,32).
What are the key properties of 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine?
4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine has a molecular weight of 465.45 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-1-(3-fluorophenyl)-N-[[3-methoxy-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine is sourced from PubChem (CID 170653066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).