N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C23H30F3N7O4S — CID 135332058

IUPACN-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIInChI=1S/C23H30F3N7O4S/c1-17(34)27-21-5-6-33(28-21)22(35)31-9-7-29(8-10-31)16-18-3-4-19(23(24,25)26)15-20(18)30-11-13-32(14-12-30)38(2,36)37/h3-6,15H,7-14,16H2,1-2H3,(H,27,28,34)
InChIKeyJFFVLWPCCOYJJY-UHFFFAOYSA-N
MW557.60 g/mol
LogP1.73
Rot. Bonds5

About N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332058) has the molecular formula C23H30F3N7O4S and a molecular weight of 557.60 g/mol. Its IUPAC name is N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332058
Molecular FormulaC23H30F3N7O4S
Molecular Weight557.60 g/mol
Exact Mass557.20
IUPAC NameN-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCN(S(C)(=O)=O)CC3)CC2)n1
InChIInChI=1S/C23H30F3N7O4S/c1-17(34)27-21-5-6-33(28-21)22(35)31-9-7-29(8-10-31)16-18-3-4-19(23(24,25)26)15-20(18)30-11-13-32(14-12-30)38(2,36)37/h3-6,15H,7-14,16H2,1-2H3,(H,27,28,34)
InChIKeyJFFVLWPCCOYJJY-UHFFFAOYSA-N
XLogP1.73
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332058) is N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCN(S(C)(=O)=O)CC3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is JFFVLWPCCOYJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N7O4S/c1-17(34)27-21-5-6-33(28-21)22(35)31-9-7-29(8-10-31)16-18-3-4-19(23(24,25)26)15-20(18)30-11-13-32(14-12-30)38(2,36)37/h3-6,15H,7-14,16H2,1-2H3,(H,27,28,34).
What are the key properties of N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 557.60 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).