4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile

C25H17ClF3N3 — CID 70276541

IUPAC4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cnc(Cc3ccc(-c4ccccc4C(F)(F)F)cc3Cl)[nH]2)cc1
InChIInChI=1S/C25H17ClF3N3/c26-23-12-18(21-3-1-2-4-22(21)25(27,28)29)9-10-19(23)13-24-31-15-20(32-24)11-16-5-7-17(14-30)8-6-16/h1-10,12,15H,11,13H2,(H,31,32)
InChIKeyVHQKLLLFEQDHLJ-UHFFFAOYSA-N
MW451.88 g/mol
LogP6.80
Rot. Bonds5

About 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile

4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile (PubChem CID 70276541) has the molecular formula C25H17ClF3N3 and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile
PubChem CID70276541
Molecular FormulaC25H17ClF3N3
Molecular Weight451.88 g/mol
Exact Mass451.11
IUPAC Name4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2cnc(Cc3ccc(-c4ccccc4C(F)(F)F)cc3Cl)[nH]2)cc1
InChIInChI=1S/C25H17ClF3N3/c26-23-12-18(21-3-1-2-4-22(21)25(27,28)29)9-10-19(23)13-24-31-15-20(32-24)11-16-5-7-17(14-30)8-6-16/h1-10,12,15H,11,13H2,(H,31,32)
InChIKeyVHQKLLLFEQDHLJ-UHFFFAOYSA-N
XLogP6.80
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile (CID 70276541) is 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile is N#Cc1ccc(Cc2cnc(Cc3ccc(-c4ccccc4C(F)(F)F)cc3Cl)[nH]2)cc1.
What is the InChIKey of 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile?
The InChIKey is VHQKLLLFEQDHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3/c26-23-12-18(21-3-1-2-4-22(21)25(27,28)29)9-10-19(23)13-24-31-15-20(32-24)11-16-5-7-17(14-30)8-6-16/h1-10,12,15H,11,13H2,(H,31,32).
What are the key properties of 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile?
4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile has a molecular weight of 451.88 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1H-imidazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 70276541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).