3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide

C22H22F6N2O5S2 — CID 88932654

About 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide

3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide (PubChem CID 88932654) has the molecular formula C22H22F6N2O5S2 and a molecular weight of 572.55 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
• PubChem CID: 88932654
• Molecular Formula: C22H22F6N2O5S2
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.09
• IUPAC Name: 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
• SMILES: CC(C)(C1CC(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H22F6N2O5S2/c1-20(2,37(34,35)16-6-4-5-12(9-16)21(23,24)25)13-7-15(8-13)30-19(31)18-17(36(3,32)33)10-14(11-29-18)22(26,27)28/h4-6,9-11,13,15H,7-8H2,1-3H3,(H,30,31)
• InChIKey: JDVWYRFTWJZAEQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 110.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide?

The IUPAC name of 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide (CID 88932654) is 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide?

The canonical SMILES for 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide is CC(C)(C1CC(NC(=O)c2ncc(C(F)(F)F)cc2S(C)(=O)=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide?

The InChIKey is JDVWYRFTWJZAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O5S2/c1-20(2,37(34,35)16-6-4-5-12(9-16)21(23,24)25)13-7-15(8-13)30-19(31)18-17(36(3,32)33)10-14(11-29-18)22(26,27)28/h4-6,9-11,13,15H,7-8H2,1-3H3,(H,30,31).

What are the key properties of 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide?

3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 88932654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).