2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide

C28H31F4N5O3S — CID 91541902

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide (PubChem CID 91541902) has the molecular formula C28H31F4N5O3S and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide
• PubChem CID: 91541902
• Molecular Formula: C28H31F4N5O3S
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.21
• IUPAC Name: 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide
• SMILES: Cc1cccc(N2CCN(C(NC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)(c3cccnc3)C(F)(F)F)CC2)c1
• InChI: InChI=1S/C28H31F4N5O3S/c1-19-6-4-8-23(16-19)36-12-14-37(15-13-36)27(28(30,31)32,22-7-5-11-33-18-22)34-26(38)20(2)21-9-10-25(24(29)17-21)35-41(3,39)40/h4-11,16-18,20,35H,12-15H2,1-3H3,(H,34,38)
• InChIKey: NXUAHGMBSGXDDO-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?

The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide (CID 91541902) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide.

What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?

The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide is Cc1cccc(N2CCN(C(NC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)(c3cccnc3)C(F)(F)F)CC2)c1.

What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?

The InChIKey is NXUAHGMBSGXDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O3S/c1-19-6-4-8-23(16-19)36-12-14-37(15-13-36)27(28(30,31)32,22-7-5-11-33-18-22)34-26(38)20(2)21-9-10-25(24(29)17-21)35-41(3,39)40/h4-11,16-18,20,35H,12-15H2,1-3H3,(H,34,38).

What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide has a molecular weight of 593.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(3-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide is sourced from PubChem (CID 91541902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).