5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one

C25H17F3N4O2 — CID 162556163

IUPAC5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cccc(-c2ccc(-n3cc(-c4n[nH]c(=O)o4)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17F3N4O2/c1-15-5-4-6-17(13-15)16-9-11-18(12-10-16)32-14-21(23-30-31-24(33)34-23)29-22(32)19-7-2-3-8-20(19)25(26,27)28/h2-14H,1H3,(H,31,33)
InChIKeyCTLCOECTEYVDRM-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.88
Rot. Bonds4

About 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one

5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 162556163) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID162556163
Molecular FormulaC25H17F3N4O2
Molecular Weight462.43 g/mol
Exact Mass462.13
IUPAC Name5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cccc(-c2ccc(-n3cc(-c4n[nH]c(=O)o4)nc3-c3ccccc3C(F)(F)F)cc2)c1
InChIInChI=1S/C25H17F3N4O2/c1-15-5-4-6-17(13-15)16-9-11-18(12-10-16)32-14-21(23-30-31-24(33)34-23)29-22(32)19-7-2-3-8-20(19)25(26,27)28/h2-14H,1H3,(H,31,33)
InChIKeyCTLCOECTEYVDRM-UHFFFAOYSA-N
XLogP5.88
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one (CID 162556163) is 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one is Cc1cccc(-c2ccc(-n3cc(-c4n[nH]c(=O)o4)nc3-c3ccccc3C(F)(F)F)cc2)c1.
What is the InChIKey of 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is CTLCOECTEYVDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2/c1-15-5-4-6-17(13-15)16-9-11-18(12-10-16)32-14-21(23-30-31-24(33)34-23)29-22(32)19-7-2-3-8-20(19)25(26,27)28/h2-14H,1H3,(H,31,33).
What are the key properties of 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one?
5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 462.43 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(3-methylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 162556163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).