1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone

C25H18ClF3N2O — CID 101014553

IUPAC1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c(-c2ccccc2)nc(Cc2ccc(Cl)cc2)n1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H18ClF3N2O/c26-20-13-11-17(12-14-20)15-21-30-22(19-9-5-2-6-10-19)23(24(32)25(27,28)29)31(21)16-18-7-3-1-4-8-18/h1-14H,15-16H2
InChIKeyJUGLYLFAPVHIQI-UHFFFAOYSA-N
MW454.88 g/mol
LogP6.59
Rot. Bonds6

About 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone

1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 101014553) has the molecular formula C25H18ClF3N2O and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID101014553
Molecular FormulaC25H18ClF3N2O
Molecular Weight454.88 g/mol
Exact Mass454.11
IUPAC Name1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1c(-c2ccccc2)nc(Cc2ccc(Cl)cc2)n1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H18ClF3N2O/c26-20-13-11-17(12-14-20)15-21-30-22(19-9-5-2-6-10-19)23(24(32)25(27,28)29)31(21)16-18-7-3-1-4-8-18/h1-14H,15-16H2
InChIKeyJUGLYLFAPVHIQI-UHFFFAOYSA-N
XLogP6.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone (CID 101014553) is 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1c(-c2ccccc2)nc(Cc2ccc(Cl)cc2)n1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is JUGLYLFAPVHIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O/c26-20-13-11-17(12-14-20)15-21-30-22(19-9-5-2-6-10-19)23(24(32)25(27,28)29)31(21)16-18-7-3-1-4-8-18/h1-14H,15-16H2.
What are the key properties of 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone?
1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 454.88 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-2-[(4-chlorophenyl)methyl]-5-phenylimidazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101014553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).