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

C29H32F4N4O3S — CID 58873793

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1cccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)c1
InChIInChI=1S/C29H32F4N4O3S/c1-19-5-4-6-24(15-19)36-11-13-37(14-12-36)27-17-23(29(31,32)33)9-7-22(27)18-34-28(38)20(2)21-8-10-26(25(30)16-21)35-41(3,39)40/h4-10,15-17,20,35H,11-14,18H2,1-3H3,(H,34,38)
InChIKeyRRARRNONYCUSSU-UHFFFAOYSA-N
MW592.66 g/mol
LogP5.27
Rot. Bonds8

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

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 58873793) 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-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID58873793
Molecular FormulaC29H32F4N4O3S
Molecular Weight592.66 g/mol
Exact Mass592.21
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1cccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)c1
InChIInChI=1S/C29H32F4N4O3S/c1-19-5-4-6-24(15-19)36-11-13-37(14-12-36)27-17-23(29(31,32)33)9-7-22(27)18-34-28(38)20(2)21-8-10-26(25(30)16-21)35-41(3,39)40/h4-10,15-17,20,35H,11-14,18H2,1-3H3,(H,34,38)
InChIKeyRRARRNONYCUSSU-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

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 16223447
N-{3-[1-(3-{[bis(4-fluorophenyl)acetyl]amino}propyl)-4-piperidinyl]-4-methylphenyl}-2-methylpropanamide
CID 16756072
N-[[2-(dipropylamino)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063675
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873268
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873277
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[4-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 58873361
N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873371
US10717708, Example 66
CID 129226939
US11186544, Example 212
CID 142493723
N-[[2-cyclohexyl-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 122194133
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194340
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 122194341

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 58873793) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is Cc1cccc(N2CCN(c3cc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is RRARRNONYCUSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N4O3S/c1-19-5-4-6-24(15-19)36-11-13-37(14-12-36)27-17-23(29(31,32)33)9-7-22(27)18-34-28(38)20(2)21-8-10-26(25(30)16-21)35-41(3,39)40/h4-10,15-17,20,35H,11-14,18H2,1-3H3,(H,34,38).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-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-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 58873793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).