5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

C21H22F3N5O2S — CID 167368874

About 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol

5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 167368874) has the molecular formula C21H22F3N5O2S and a molecular weight of 465.50 g/mol. Its IUPAC name is 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
• PubChem CID: 167368874
• Molecular Formula: C21H22F3N5O2S
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.14
• IUPAC Name: 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol
• SMILES: Cc1ccn(-c2ccc(-c3nnc(OC4CC5C(F)C(F)C(F)C(C4)N5C)s3)c(O)c2)n1
• InChI: InChI=1S/C21H22F3N5O2S/c1-10-5-6-29(27-10)11-3-4-13(16(30)7-11)20-25-26-21(32-20)31-12-8-14-17(22)19(24)18(23)15(9-12)28(14)2/h3-7,12,14-15,17-19,30H,8-9H2,1-2H3
• InChIKey: RMLLBJJPWBBMQG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The IUPAC name of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol (CID 167368874) is 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol.

What is the SMILES notation for 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The canonical SMILES for 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5C(F)C(F)C(F)C(C4)N5C)s3)c(O)c2)n1.

What is the InChIKey of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

The InChIKey is RMLLBJJPWBBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2S/c1-10-5-6-29(27-10)11-3-4-13(16(30)7-11)20-25-26-21(32-20)31-12-8-14-17(22)19(24)18(23)15(9-12)28(14)2/h3-7,12,14-15,17-19,30H,8-9H2,1-2H3.

What are the key properties of 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol?

5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 465.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methylpyrazol-1-yl)-2-[5-[(6,7,8-trifluoro-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 167368874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).