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

C29H25F4N3O3S — CID 162593432

IUPAC5-(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
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(C2=CC=C(F)C(C)C2)o1
InChIInChI=1S/C29H25F4N3O3S/c1-16-12-21(8-10-24(16)30)28-27(35-18(3)39-28)23-14-20(19-6-5-7-22(13-19)40(4,37)38)9-11-25(23)36-15-26(29(31,32)33)34-17(36)2/h5-11,13-16H,12H2,1-4H3
InChIKeyWZDIVONNBOHFDZ-UHFFFAOYSA-N
MW571.60 g/mol
LogP7.51
Rot. Bonds5

About 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

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 (PubChem CID 162593432) has the molecular formula C29H25F4N3O3S and a molecular weight of 571.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID162593432
Molecular FormulaC29H25F4N3O3S
Molecular Weight571.60 g/mol
Exact Mass571.16
IUPAC Name5-(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
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(C2=CC=C(F)C(C)C2)o1
InChIInChI=1S/C29H25F4N3O3S/c1-16-12-21(8-10-24(16)30)28-27(35-18(3)39-28)23-14-20(19-6-5-7-22(13-19)40(4,37)38)9-11-25(23)36-15-26(29(31,32)33)34-17(36)2/h5-11,13-16H,12H2,1-4H3
InChIKeyWZDIVONNBOHFDZ-UHFFFAOYSA-N
XLogP7.51
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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-(3,5-dichlorophenyl)-2-methyl-4-[5-(5-methylsulfonylcyclohexa-1,3-dien-1-yl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
CID 123923987
[4-[3-[5-(3,4-dichlorophenyl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447328
2-methyl-5-[5-(3-methylsulfinylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447031
4-[4-(difluoromethoxy)phenyl]-2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3-oxazole
CID 122586002
4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447120
1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethyl)phenyl]triazole
CID 122616833

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(C2=CC=C(F)C(C)C2)o1.
What is the InChIKey of 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?
The InChIKey is WZDIVONNBOHFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N3O3S/c1-16-12-21(8-10-24(16)30)28-27(35-18(3)39-28)23-14-20(19-6-5-7-22(13-19)40(4,37)38)9-11-25(23)36-15-26(29(31,32)33)34-17(36)2/h5-11,13-16H,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 571.60 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162593432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).