2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole

C31H25F2N3O5S — CID 122627931

IUPAC2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C3CC3)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1
InChIInChI=1S/C31H25F2N3O5S/c1-17-16-36(18(2)34-17)25-11-9-21(20-5-4-6-23(13-20)42(3,37)38)14-24(25)28-29(39-30(35-28)19-7-8-19)22-10-12-26-27(15-22)41-31(32,33)40-26/h4-6,9-16,19H,7-8H2,1-3H3
InChIKeyQGNGYVKMLKPYRC-UHFFFAOYSA-N
MW589.62 g/mol
LogP7.08
Rot. Bonds6

About 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole

2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole (PubChem CID 122627931) has the molecular formula C31H25F2N3O5S and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole
PubChem CID122627931
Molecular FormulaC31H25F2N3O5S
Molecular Weight589.62 g/mol
Exact Mass589.15
IUPAC Name2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole
SMILESCc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C3CC3)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1
InChIInChI=1S/C31H25F2N3O5S/c1-17-16-36(18(2)34-17)25-11-9-21(20-5-4-6-23(13-20)42(3,37)38)14-24(25)28-29(39-30(35-28)19-7-8-19)22-10-12-26-27(15-22)41-31(32,33)40-26/h4-6,9-16,19H,7-8H2,1-3H3
InChIKeyQGNGYVKMLKPYRC-UHFFFAOYSA-N
XLogP7.08
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.62
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole with MolForge

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Related Compounds

5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol
CID 122627827
5-[2-(4-chloro-3-methylpyrazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazole
CID 122599704
5-[6-(difluoromethoxy)-3-pyridinyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447140
2-[5-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]-N,N-dimethylethanamine
CID 122628042
5-(3-chloro-5-fluorophenyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447528
2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,3-oxazole
CID 90447074
5-(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 162593432
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 90447084
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
CID 90447076
5-[4-(1,3-difluoropropan-2-yloxy)-3-fluorophenyl]-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 90447027
[1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazol-4-yl]methanol
CID 90447274
[4-[3-[5-(6-cyclohexyloxy-3-pyridinyl)-2-methyl-1,3-oxazol-4-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627867

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole (CID 122627931) is 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole is Cc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C3CC3)oc2-c2ccc3c(c2)OC(F)(F)O3)c(C)n1.
What is the InChIKey of 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole?
The InChIKey is QGNGYVKMLKPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N3O5S/c1-17-16-36(18(2)34-17)25-11-9-21(20-5-4-6-23(13-20)42(3,37)38)14-24(25)28-29(39-30(35-28)19-7-8-19)22-10-12-26-27(15-22)41-31(32,33)40-26/h4-6,9-16,19H,7-8H2,1-3H3.
What are the key properties of 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole?
2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole has a molecular weight of 589.62 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 122627931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).