2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol

C23H26ClF3N2O3S — CID 158381977

About 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 158381977) has the molecular formula C23H26ClF3N2O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 158381977
• Molecular Formula: C23H26ClF3N2O3S
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.13
• IUPAC Name: 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(O)(c1ccc(-c2ccc(CN3CC4CCC(C3)N4S(C)(=O)=O)cc2Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C23H26ClF3N2O3S/c1-22(30,23(25,26)27)17-6-4-16(5-7-17)20-10-3-15(11-21(20)24)12-28-13-18-8-9-19(14-28)29(18)33(2,31)32/h3-7,10-11,18-19,30H,8-9,12-14H2,1-2H3
• InChIKey: GVXFFAWAAVAABO-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 158381977) is 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(-c2ccc(CN3CC4CCC(C3)N4S(C)(=O)=O)cc2Cl)cc1)C(F)(F)F.

What is the InChIKey of 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is GVXFFAWAAVAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O3S/c1-22(30,23(25,26)27)17-6-4-16(5-7-17)20-10-3-15(11-21(20)24)12-28-13-18-8-9-19(14-28)29(18)33(2,31)32/h3-7,10-11,18-19,30H,8-9,12-14H2,1-2H3.

What are the key properties of 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol?

2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 502.99 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 158381977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).