2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C29H32F4N4O3S — CID 58873268

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIInChI=1S/C29H32F4N4O3S/c1-19-4-9-24(10-5-19)36-12-14-37(15-13-36)27-17-23(29(31,32)33)8-6-22(27)18-34-28(38)20(2)21-7-11-26(25(30)16-21)35-41(3,39)40/h4-11,16-17,20,35H,12-15,18H2,1-3H3,(H,34,38)
InChIKeyYOWRVUQLGBUPLP-UHFFFAOYSA-N
MW592.66 g/mol
LogP5.27
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 58873268) has the molecular formula C29H32F4N4O3S and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID58873268
Molecular FormulaC29H32F4N4O3S
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIInChI=1S/C29H32F4N4O3S/c1-19-4-9-24(10-5-19)36-12-14-37(15-13-36)27-17-23(29(31,32)33)8-6-22(27)18-34-28(38)20(2)21-7-11-26(25(30)16-21)35-41(3,39)40/h4-11,16-17,20,35H,12-15,18H2,1-3H3,(H,34,38)
InChIKeyYOWRVUQLGBUPLP-UHFFFAOYSA-N
XLogP5.27
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 58873268) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is Cc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is YOWRVUQLGBUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O3S/c1-19-4-9-24(10-5-19)36-12-14-37(15-13-36)27-17-23(29(31,32)33)8-6-22(27)18-34-28(38)20(2)21-7-11-26(25(30)16-21)35-41(3,39)40/h4-11,16-17,20,35H,12-15,18H2,1-3H3,(H,34,38).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 592.66 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 58873268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).