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

C31H26F3N3O3S — CID 90447019

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

5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90447019) has the molecular formula C31H26F3N3O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
• PubChem CID: 90447019
• Molecular Formula: C31H26F3N3O3S
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.16
• IUPAC Name: 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
• SMILES: Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)CCC3)o1
• InChI: InChI=1S/C31H26F3N3O3S/c1-18-35-28(31(32,33)34)17-37(18)27-13-12-23(22-8-5-9-25(15-22)41(3,38)39)16-26(27)29-30(40-19(2)36-29)24-11-10-20-6-4-7-21(20)14-24/h5,8-17H,4,6-7H2,1-3H3
• InChIKey: FQMSQQKJEFYCNB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 77.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?

The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90447019) is 5-(2,3-dihydro-1H-inden-5-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-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?

The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-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(-c2ccc3c(c2)CCC3)o1.

What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?

The InChIKey is FQMSQQKJEFYCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O3S/c1-18-35-28(31(32,33)34)17-37(18)27-13-12-23(22-8-5-9-25(15-22)41(3,38)39)16-26(27)29-30(40-19(2)36-29)24-11-10-20-6-4-7-21(20)14-24/h5,8-17H,4,6-7H2,1-3H3.

What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?

5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 577.63 g/mol, XLogP of 7.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90447019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).