N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

C24H30F6N6O5S — CID 139413195

About N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 139413195) has the molecular formula C24H30F6N6O5S and a molecular weight of 628.60 g/mol. Its IUPAC name is N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 139413195
• Molecular Formula: C24H30F6N6O5S
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.19
• IUPAC Name: N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29F3N6O3S.C2HF3O2/c1-35(33,34)28-20-6-9-31(27-20)21(32)30-12-10-29(11-13-30)15-16-2-3-19(22(23,24)25)18(14-16)17-4-7-26-8-5-17;3-2(4,5)1(6)7/h2-3,6,9,14,17,26H,4-5,7-8,10-13,15H2,1H3,(H,27,28);(H,6,7)
• InChIKey: VVONGDFFYABRRT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 139413195) is N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is VVONGDFFYABRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3S.C2HF3O2/c1-35(33,34)28-20-6-9-31(27-20)21(32)30-12-10-29(11-13-30)15-16-2-3-19(22(23,24)25)18(14-16)17-4-7-26-8-5-17;3-2(4,5)1(6)7/h2-3,6,9,14,17,26H,4-5,7-8,10-13,15H2,1H3,(H,27,28);(H,6,7).

What are the key properties of N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.60 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139413195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).