2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol

C30H23F7N4O4S — CID 122616850

About 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol

2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol (PubChem CID 122616850) has the molecular formula C30H23F7N4O4S and a molecular weight of 668.59 g/mol. Its IUPAC name is 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol
• PubChem CID: 122616850
• Molecular Formula: C30H23F7N4O4S
• Molecular Weight: 668.59 g/mol
• Exact Mass: 668.13
• IUPAC Name: 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol
• SMILES: Cc1cc(-c2cc(-c3cc(O)c(CF)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)n(-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C30H23F7N4O4S/c1-16-10-25(41(39-16)20-5-7-21(8-6-20)45-30(35,36)37)22-11-18(19-12-26(42)23(14-31)27(13-19)46(3,43)44)4-9-24(22)40-15-28(29(32,33)34)38-17(40)2/h4-13,15,42H,14H2,1-3H3
• InChIKey: GHSYTDNZJUBVON-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 99.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.59
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol?

The IUPAC name of 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol (CID 122616850) is 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol.

What is the SMILES notation for 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol?

The canonical SMILES for 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol is Cc1cc(-c2cc(-c3cc(O)c(CF)c(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)n(-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol?

The InChIKey is GHSYTDNZJUBVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F7N4O4S/c1-16-10-25(41(39-16)20-5-7-21(8-6-20)45-30(35,36)37)22-11-18(19-12-26(42)23(14-31)27(13-19)46(3,43)44)4-9-24(22)40-15-28(29(32,33)34)38-17(40)2/h4-13,15,42H,14H2,1-3H3.

What are the key properties of 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol?

2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol has a molecular weight of 668.59 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(fluoromethyl)-3-methylsulfonyl-5-[3-[5-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenol is sourced from PubChem (CID 122616850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).