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

C23H27F4N3O3S — CID 71612176

IUPACN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)C(C)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H27F4N3O3S/c1-17(19-6-4-3-5-7-19)34(32,33)30(16-23(25,26)27)15-20-8-9-21(14-22(20)24)29-12-10-28(11-13-29)18(2)31/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyNYABPKUHLNSIOT-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.95
Rot. Bonds7

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

N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 71612176) has the molecular formula C23H27F4N3O3S and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID71612176
Molecular FormulaC23H27F4N3O3S
Molecular Weight501.55 g/mol
Exact Mass501.17
IUPAC NameN-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)C(C)c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H27F4N3O3S/c1-17(19-6-4-3-5-7-19)34(32,33)30(16-23(25,26)27)15-20-8-9-21(14-22(20)24)29-12-10-28(11-13-29)18(2)31/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyNYABPKUHLNSIOT-UHFFFAOYSA-N
XLogP3.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 71612176) is N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide is CC(=O)N1CCN(c2ccc(CN(CC(F)(F)F)S(=O)(=O)C(C)c3ccccc3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is NYABPKUHLNSIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O3S/c1-17(19-6-4-3-5-7-19)34(32,33)30(16-23(25,26)27)15-20-8-9-21(14-22(20)24)29-12-10-28(11-13-29)18(2)31/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 501.55 g/mol, XLogP of 3.95, 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)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 71612176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).