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

C24H30F3N7O3 — CID 135332041

IUPACN-[1-[4-[[2-(4-acetylpiperazin-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(C(C)=O)CC3)CC2)n1
InChIInChI=1S/C24H30F3N7O3/c1-17(35)28-22-5-6-34(29-22)23(37)33-9-7-30(8-10-33)16-19-3-4-20(24(25,26)27)15-21(19)32-13-11-31(12-14-32)18(2)36/h3-6,15H,7-14,16H2,1-2H3,(H,28,29,35)
InChIKeyLREBMPCDTDQWOG-UHFFFAOYSA-N
MW521.54 g/mol
LogP2.31
Rot. Bonds4

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

N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332041) has the molecular formula C24H30F3N7O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332041
Molecular FormulaC24H30F3N7O3
Molecular Weight521.54 g/mol
Exact Mass521.24
IUPAC NameN-[1-[4-[[2-(4-acetylpiperazin-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(C(C)=O)CC3)CC2)n1
InChIInChI=1S/C24H30F3N7O3/c1-17(35)28-22-5-6-34(29-22)23(37)33-9-7-30(8-10-33)16-19-3-4-20(24(25,26)27)15-21(19)32-13-11-31(12-14-32)18(2)36/h3-6,15H,7-14,16H2,1-2H3,(H,28,29,35)
InChIKeyLREBMPCDTDQWOG-UHFFFAOYSA-N
XLogP2.31
TPSA94.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332041) is N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[2-(4-acetylpiperazin-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(C(C)=O)CC3)CC2)n1.
What is the InChIKey of N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is LREBMPCDTDQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O3/c1-17(35)28-22-5-6-34(29-22)23(37)33-9-7-30(8-10-33)16-19-3-4-20(24(25,26)27)15-21(19)32-13-11-31(12-14-32)18(2)36/h3-6,15H,7-14,16H2,1-2H3,(H,28,29,35).
What are the key properties of N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 521.54 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(4-acetylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).