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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeyVVONGDFFYABRRT-UHFFFAOYSA-N
MW628.60 g/mol
LogP3.16
Rot. Bonds5

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 NameN-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID139413195
Molecular FormulaC24H30F6N6O5S
Molecular Weight628.60 g/mol
Exact Mass628.19
IUPAC NameN-[1-[4-[[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)c(C4CCNCC4)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=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)
InChIKeyVVONGDFFYABRRT-UHFFFAOYSA-N
XLogP3.16
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.60
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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).

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