1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one

C28H26F3N3O2 — CID 147261852

IUPAC1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
SMILESCC(C)c1ccccc1CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H26F3N3O2/c1-19(2)26-6-4-3-5-22(26)17-24(35)14-9-20-7-10-21(11-8-20)27-32-18-34(33-27)23-12-15-25(16-13-23)36-28(29,30)31/h3-8,10-13,15-16,18-19H,9,14,17H2,1-2H3
InChIKeyCOSIKRAIFUWFFB-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.70
Rot. Bonds9

About 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one

1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one (PubChem CID 147261852) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
PubChem CID147261852
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
SMILESCC(C)c1ccccc1CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H26F3N3O2/c1-19(2)26-6-4-3-5-22(26)17-24(35)14-9-20-7-10-21(11-8-20)27-32-18-34(33-27)23-12-15-25(16-13-23)36-28(29,30)31/h3-8,10-13,15-16,18-19H,9,14,17H2,1-2H3
InChIKeyCOSIKRAIFUWFFB-UHFFFAOYSA-N
XLogP6.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 149399658
6-(4-fluoro-2-propan-2-ylphenyl)-5-sulfanylidene-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-3-one
CID 158789934
1-(3-methoxyphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one
CID 147534237
1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 118675044
1-(2-phenylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 148736282
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-(2,4-difluorophenyl)-6-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]hexan-2-one
CID 158427589
(1Z)-1-[3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
CID 90438299
3,3,4,4,4-pentafluorobutan-2-yl 2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetate
CID 159701220
1-(2,4-dimethylphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-1-one
CID 152999874
1-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-(2-propan-2-ylphenyl)urea
CID 118675038

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
The IUPAC name of 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one (CID 147261852) is 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one.
What is the SMILES notation for 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
The canonical SMILES for 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one is CC(C)c1ccccc1CC(=O)CCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
The InChIKey is COSIKRAIFUWFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-19(2)26-6-4-3-5-22(26)17-24(35)14-9-20-7-10-21(11-8-20)27-32-18-34(33-27)23-12-15-25(16-13-23)36-28(29,30)31/h3-8,10-13,15-16,18-19H,9,14,17H2,1-2H3.
What are the key properties of 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one?
1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one has a molecular weight of 493.53 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylphenyl)-4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-one is sourced from PubChem (CID 147261852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).