N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C22H26F3N3O3S — CID 86690646

IUPACN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
InChIKeyMBOQHZCUORBTLA-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.25
Rot. Bonds7

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 86690646) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID86690646
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3
InChIKeyMBOQHZCUORBTLA-UHFFFAOYSA-N
XLogP3.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 86690646) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is MBOQHZCUORBTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-18(29)26-11-13-27(14-12-26)21-9-7-19(8-10-21)15-28(17-22(23,24)25)32(30,31)16-20-5-3-2-4-6-20/h2-10H,11-17H2,1H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 469.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 86690646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).