[4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

C28H22F5N5O4S — CID 122616816

About [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

[4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (PubChem CID 122616816) has the molecular formula C28H22F5N5O4S and a molecular weight of 619.57 g/mol. Its IUPAC name is [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

Molecular Properties

• Compound Name: [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
• PubChem CID: 122616816
• Molecular Formula: C28H22F5N5O4S
• Molecular Weight: 619.57 g/mol
• Exact Mass: 619.13
• IUPAC Name: [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
• SMILES: Cc1nc(C(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H22F5N5O4S/c1-16-35-22(27(29)30)14-37(16)23-10-7-18(19-3-4-20(15-39)26(12-19)43(2,40)41)11-24(23)38-25(13-34-36-38)17-5-8-21(9-6-17)42-28(31,32)33/h3-14,27,39H,15H2,1-2H3
• InChIKey: MZVYLEINBVGRAW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 112.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?

The IUPAC name of [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (CID 122616816) is [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

What is the SMILES notation for [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?

The canonical SMILES for [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is Cc1nc(C(F)F)cn1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?

The InChIKey is MZVYLEINBVGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F5N5O4S/c1-16-35-22(27(29)30)14-37(16)23-10-7-18(19-3-4-20(15-39)26(12-19)43(2,40)41)11-24(23)38-25(13-34-36-38)17-5-8-21(9-6-17)42-28(31,32)33/h3-14,27,39H,15H2,1-2H3.

What are the key properties of [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?

[4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol has a molecular weight of 619.57 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 122616816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).