N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline

C30H27F3N4O3S — CID 90447150

About N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline

N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline (PubChem CID 90447150) has the molecular formula C30H27F3N4O3S and a molecular weight of 580.63 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline
• PubChem CID: 90447150
• Molecular Formula: C30H27F3N4O3S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.18
• IUPAC Name: N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline
• SMILES: Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(N(C)C)cc2)o1
• InChI: InChI=1S/C30H27F3N4O3S/c1-18-34-27(30(31,32)33)17-37(18)26-14-11-22(21-7-6-8-24(15-21)41(5,38)39)16-25(26)28-29(40-19(2)35-28)20-9-12-23(13-10-20)36(3)4/h6-17H,1-5H3
• InChIKey: QJRTUEOIVAYCTL-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 81.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline?

The IUPAC name of N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline (CID 90447150) is N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline?

The canonical SMILES for N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(N(C)C)cc2)o1.

What is the InChIKey of N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline?

The InChIKey is QJRTUEOIVAYCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3S/c1-18-34-27(30(31,32)33)17-37(18)26-14-11-22(21-7-6-8-24(15-21)41(5,38)39)16-25(26)28-29(40-19(2)35-28)20-9-12-23(13-10-20)36(3)4/h6-17H,1-5H3.

What are the key properties of N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline?

N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline has a molecular weight of 580.63 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazol-5-yl]aniline is sourced from PubChem (CID 90447150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).