N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H25F5N2O3S — CID 68613745

About N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide

N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 68613745) has the molecular formula C23H25F5N2O3S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 68613745
• Molecular Formula: C23H25F5N2O3S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CC(C)Cc1cc(C(F)(F)F)ccc1C=CC(=O)NCCc1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C23H25F5N2O3S/c1-14(2)10-17-13-18(23(26,27)28)6-4-16(17)5-7-21(31)29-9-8-15-11-19(24)22(20(25)12-15)30-34(3,32)33/h4-7,11-14,30H,8-10H2,1-3H3,(H,29,31)
• InChIKey: FDGMARAAKXJGDA-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 68613745) is N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide is CC(C)Cc1cc(C(F)(F)F)ccc1C=CC(=O)NCCc1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is FDGMARAAKXJGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O3S/c1-14(2)10-17-13-18(23(26,27)28)6-4-16(17)5-7-21(31)29-9-8-15-11-19(24)22(20(25)12-15)30-34(3,32)33/h4-7,11-14,30H,8-10H2,1-3H3,(H,29,31).

What are the key properties of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide?

N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 504.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(2-methylpropyl)-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 68613745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).