N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C20H15F3N2O2S — CID 91568858

About N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 91568858) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 91568858
• Molecular Formula: C20H15F3N2O2S
• Molecular Weight: 404.41 g/mol
• Exact Mass: 404.08
• IUPAC Name: N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: C=CC(=O)N(c1ccc(OCC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C20H15F3N2O2S/c1-2-19(26)25(15-7-9-16(10-8-15)27-11-18(22)23)20-24-17(12-28-20)13-3-5-14(21)6-4-13/h2-10,12,18H,1,11H2
• InChIKey: FWVUDLVVNYBHOY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.41
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 91568858) is N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)N(c1ccc(OCC(F)F)cc1)c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is FWVUDLVVNYBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-2-19(26)25(15-7-9-16(10-8-15)27-11-18(22)23)20-24-17(12-28-20)13-3-5-14(21)6-4-13/h2-10,12,18H,1,11H2.

What are the key properties of N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 91568858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).