1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate

C22H30F6N4O4S — CID 122530010

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 122530010) has the molecular formula C22H30F6N4O4S and a molecular weight of 560.56 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 122530010
• Molecular Formula: C22H30F6N4O4S
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: Cc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C22H30F6N4O4S/c1-16-17(4-3-5-18(16)15-30-8-12-32(13-9-30)37(2,34)35)14-29-6-10-31(11-7-29)20(33)36-19(21(23,24)25)22(26,27)28/h3-5,19H,6-15H2,1-2H3
• InChIKey: OYDXQKXMHBEZTJ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 73.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate (CID 122530010) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cccc1CN1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is OYDXQKXMHBEZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6N4O4S/c1-16-17(4-3-5-18(16)15-30-8-12-32(13-9-30)37(2,34)35)14-29-6-10-31(11-7-29)20(33)36-19(21(23,24)25)22(26,27)28/h3-5,19H,6-15H2,1-2H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 560.56 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 122530010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).