[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

C29H21Cl2F4N3O4S — CID 90447328

About [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

[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 (PubChem CID 90447328) has the molecular formula C29H21Cl2F4N3O4S and a molecular weight of 654.47 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 90447328
• Molecular Formula: C29H21Cl2F4N3O4S
• Molecular Weight: 654.47 g/mol
• Exact Mass: 653.06
• IUPAC Name: [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
• SMILES: Cc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C29H21Cl2F4N3O4S/c1-14-36-26(29(33,34)35)12-38(14)24-7-5-16(18-10-23(32)20(13-39)25(11-18)43(3,40)41)8-19(24)27-28(42-15(2)37-27)17-4-6-21(30)22(31)9-17/h4-12,39H,13H2,1-3H3
• InChIKey: WTLSJZQAVIFTRY-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 98.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.47
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1nc(-c2cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of [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?

The InChIKey is WTLSJZQAVIFTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F4N3O4S/c1-14-36-26(29(33,34)35)12-38(14)24-7-5-16(18-10-23(32)20(13-39)25(11-18)43(3,40)41)8-19(24)27-28(42-15(2)37-27)17-4-6-21(30)22(31)9-17/h4-12,39H,13H2,1-3H3.

What are the key properties of [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?

[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 has a molecular weight of 654.47 g/mol, XLogP of 7.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 90447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).