1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol

C31H27F6N5O5S — CID 86275952

About 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol

1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol (PubChem CID 86275952) has the molecular formula C31H27F6N5O5S and a molecular weight of 695.64 g/mol. Its IUPAC name is 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol
• PubChem CID: 86275952
• Molecular Formula: C31H27F6N5O5S
• Molecular Weight: 695.64 g/mol
• Exact Mass: 695.16
• IUPAC Name: 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol
• SMILES: Cn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C31H27F6N5O5S/c1-29(2,44)30(33,34)28-14-24(41(3)39-28)21-10-7-18(19-11-23(32)22(16-43)27(13-19)48(4,45)46)12-25(21)42-26(15-38-40-42)17-5-8-20(9-6-17)47-31(35,36)37/h5-15,43-44H,16H2,1-4H3
• InChIKey: VICQKGOABZJLJV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 132.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol?

The IUPAC name of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol (CID 86275952) is 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol is Cn1nc(C(F)(F)C(C)(C)O)cc1-c1ccc(-c2cc(F)c(CO)c(S(C)(=O)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol?

The InChIKey is VICQKGOABZJLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N5O5S/c1-29(2,44)30(33,34)28-14-24(41(3)39-28)21-10-7-18(19-11-23(32)22(16-43)27(13-19)48(4,45)46)12-25(21)42-26(15-38-40-42)17-5-8-20(9-6-17)47-31(35,36)37/h5-15,43-44H,16H2,1-4H3.

What are the key properties of 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol?

1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol has a molecular weight of 695.64 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 86275952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).