(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

C23H26F4N2O3S — CID 66856289

About (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 66856289) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 66856289
• Molecular Formula: C23H26F4N2O3S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.16
• IUPAC Name: (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: CCCc1cc(C(F)(F)F)ccc1/C=C(/C)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C23H26F4N2O3S/c1-5-6-17-12-19(23(25,26)27)9-7-18(17)11-14(2)22(30)28-15(3)16-8-10-21(20(24)13-16)29-33(4,31)32/h7-13,15,29H,5-6H2,1-4H3,(H,28,30)/b14-11-/t15-/m1/s1
• InChIKey: ZLIHAZDDPVYIBW-QKXCFHHRSA-N
• XLogP: 5.45
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	5.45
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 (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide (CID 66856289) is (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is CCCc1cc(C(F)(F)F)ccc1/C=C(/C)C(=O)N[C@H](C)c1ccc(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is ZLIHAZDDPVYIBW-QKXCFHHRSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-5-6-17-12-19(23(25,26)27)9-7-18(17)11-14(2)22(30)28-15(3)16-8-10-21(20(24)13-16)29-33(4,31)32/h7-13,15,29H,5-6H2,1-4H3,(H,28,30)/b14-11-/t15-/m1/s1.

What are the key properties of (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 486.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-2-methyl-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 66856289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).