[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

C29H24Cl2FN3O4S — CID 122628022

IUPAC[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc(Cl)cc2Cl)c(C)n1
InChIInChI=1S/C29H24Cl2FN3O4S/c1-15-13-35(16(2)33-15)26-8-5-18(19-10-25(32)23(14-36)27(11-19)40(4,37)38)9-22(26)29-28(34-17(3)39-29)21-7-6-20(30)12-24(21)31/h5-13,36H,14H2,1-4H3
InChIKeyHQODJWLPTIUQNO-UHFFFAOYSA-N
MW600.50 g/mol
LogP7.13
Rot. Bonds6

About [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol

[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (PubChem CID 122628022) has the molecular formula C29H24Cl2FN3O4S and a molecular weight of 600.50 g/mol. Its IUPAC name is [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
PubChem CID122628022
Molecular FormulaC29H24Cl2FN3O4S
Molecular Weight600.50 g/mol
Exact Mass599.08
IUPAC Name[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
SMILESCc1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc(Cl)cc2Cl)c(C)n1
InChIInChI=1S/C29H24Cl2FN3O4S/c1-15-13-35(16(2)33-15)26-8-5-18(19-10-25(32)23(14-36)27(11-19)40(4,37)38)9-22(26)29-28(34-17(3)39-29)21-7-6-20(30)12-24(21)31/h5-13,36H,14H2,1-4H3
InChIKeyHQODJWLPTIUQNO-UHFFFAOYSA-N
XLogP7.13
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-[5-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-4-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627937
[4-[4-(2,4-dimethylimidazol-1-yl)-3-[2-methyl-5-(2-methylpyrimidin-5-yl)-1,3-oxazol-4-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627883
[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
[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
[4-[3-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447333
[2-fluoro-4-[3-[2-(2-methylpropyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447548
N-[3-cyclopropyl-1-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-4-yl]formamide
CID 122599727
2-[2-[2-(2,4-dichlorophenyl)propan-2-yl]-1-[2-fluoro-4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]phenyl]imidazol-4-yl]propan-2-ol
CID 146323643
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
[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
(4-chlorophenyl)-[3-[5-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]methanone
CID 122616954
[4-[3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-5-yl]-4-[3-(1-isocyanoethyl)-1-methylpyrazol-5-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 140743583

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol (CID 122628022) is [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is Cc1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2oc(C)nc2-c2ccc(Cl)cc2Cl)c(C)n1.
What is the InChIKey of [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
The InChIKey is HQODJWLPTIUQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2FN3O4S/c1-15-13-35(16(2)33-15)26-8-5-18(19-10-25(32)23(14-36)27(11-19)40(4,37)38)9-22(26)29-28(34-17(3)39-29)21-7-6-20(30)12-24(21)31/h5-13,36H,14H2,1-4H3.
What are the key properties of [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol?
[4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol has a molecular weight of 600.50 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2,4-dichlorophenyl)-2-methyl-1,3-oxazol-5-yl]-4-(2,4-dimethylimidazol-1-yl)phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol is sourced from PubChem (CID 122628022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).