2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole

C27H22F3N3O3S — CID 67338153

IUPAC2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole
SMILESCC1(c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3C(F)(F)F)n2)NC=CO1
InChIInChI=1S/C27H22F3N3O3S/c1-26(31-14-15-36-26)24-17-33(25(32-24)22-8-3-4-9-23(22)27(28,29)30)20-12-10-18(11-13-20)19-6-5-7-21(16-19)37(2,34)35/h3-17,31H,1-2H3
InChIKeyKCTNMYLJINGINN-UHFFFAOYSA-N
MW525.55 g/mol
LogP5.89
Rot. Bonds5

About 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole

2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole (PubChem CID 67338153) has the molecular formula C27H22F3N3O3S and a molecular weight of 525.55 g/mol. Its IUPAC name is 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole
PubChem CID67338153
Molecular FormulaC27H22F3N3O3S
Molecular Weight525.55 g/mol
Exact Mass525.13
IUPAC Name2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole
SMILESCC1(c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3C(F)(F)F)n2)NC=CO1
InChIInChI=1S/C27H22F3N3O3S/c1-26(31-14-15-36-26)24-17-33(25(32-24)22-8-3-4-9-23(22)27(28,29)30)20-12-10-18(11-13-20)19-6-5-7-21(16-19)37(2,34)35/h3-17,31H,1-2H3
InChIKeyKCTNMYLJINGINN-UHFFFAOYSA-N
XLogP5.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole?
The IUPAC name of 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole (CID 67338153) is 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole.
What is the SMILES notation for 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole?
The canonical SMILES for 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole is CC1(c2cn(-c3ccc(-c4cccc(S(C)(=O)=O)c4)cc3)c(-c3ccccc3C(F)(F)F)n2)NC=CO1.
What is the InChIKey of 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole?
The InChIKey is KCTNMYLJINGINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O3S/c1-26(31-14-15-36-26)24-17-33(25(32-24)22-8-3-4-9-23(22)27(28,29)30)20-12-10-18(11-13-20)19-6-5-7-21(16-19)37(2,34)35/h3-17,31H,1-2H3.
What are the key properties of 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole?
2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole has a molecular weight of 525.55 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]-3H-1,3-oxazole is sourced from PubChem (CID 67338153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).