2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole

C29H21F6N3O3S — CID 90447076

IUPAC2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1nc(-c2ccccc2C(F)(F)F)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1
InChIInChI=1S/C29H21F6N3O3S/c1-16-36-25(29(33,34)35)15-38(16)24-12-11-19(18-7-6-8-20(13-18)42(3,39)40)14-22(24)27-26(37-17(2)41-27)21-9-4-5-10-23(21)28(30,31)32/h4-15H,1-3H3
InChIKeyOHQULNGOFANASF-UHFFFAOYSA-N
MW605.56 g/mol
LogP7.92
Rot. Bonds5

About 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole

2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 90447076) has the molecular formula C29H21F6N3O3S and a molecular weight of 605.56 g/mol. Its IUPAC name is 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID90447076
Molecular FormulaC29H21F6N3O3S
Molecular Weight605.56 g/mol
Exact Mass605.12
IUPAC Name2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1nc(-c2ccccc2C(F)(F)F)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1
InChIInChI=1S/C29H21F6N3O3S/c1-16-36-25(29(33,34)35)15-38(16)24-12-11-19(18-7-6-8-20(13-18)42(3,39)40)14-22(24)27-26(37-17(2)41-27)21-9-4-5-10-23(21)28(30,31)32/h4-15H,1-3H3
InChIKeyOHQULNGOFANASF-UHFFFAOYSA-N
XLogP7.92
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.56
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole (CID 90447076) is 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole is Cc1nc(-c2ccccc2C(F)(F)F)c(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)o1.
What is the InChIKey of 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is OHQULNGOFANASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F6N3O3S/c1-16-36-25(29(33,34)35)15-38(16)24-12-11-19(18-7-6-8-20(13-18)42(3,39)40)14-22(24)27-26(37-17(2)41-27)21-9-4-5-10-23(21)28(30,31)32/h4-15H,1-3H3.
What are the key properties of 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole?
2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 605.56 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-4-[2-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 90447076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).